(1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate

Basic Information

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CAS Number

1312716-27-0

Molecular Formula

C33H35NO7

Molecular Weight

557.64 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Boiling Point

726.8±60.0 °C(Predicted)

Density

1.29±0.1 g/cm3(Predicted)

Flash Point

393.4±32.9 °C

Vapor Pressure

0.0±2.5 mmHg at 25°C

SMILES

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CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)c4cccnc4)OC(=O)c5ccccc5)C

InChI

InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-30(37)24-13-9-17-34-19-24)27(32(21,25)3)40-29(36)23-11-6-5-7-12-23/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1

InChIKey

PFWQIGHLLAXZMX-IWSWVWQKSA-N

LogP

5.005500000000005

pKa

13.18±0.70(Predicted)

Topological Polar Surface Area

112.02000000000001 Å²

Hydrogen Bond Donor/Acceptor

1 / 8

Complexity

1140

Synonyms & References

English

Scutebarbatine Y
3-Pyridinecarboxylic acid, (1R,2S,3R,4R,4aS,8aR)-1-(benzoyloxy)-4-[(1E)-2-(2,5-dihydro-5-oxo-3-furanyl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydro-3-hydroxy-3,4,8,8a-tetramethyl-2-naphthalenyl ester
[ "" ]
CID 133561753

MDL Number

MFCD20274636

FAQ

What are the physical and chemical properties of (1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate (CAS: 1312716-27-0)?

The compound is a crystalline solid with a molecular weight of approximately 662.68 g/mol. It has a low water solubility and moderate solubility in organic solvents like ethanol and dichloromethane. The compound is relatively stable but may react with strong bases, acids, and reducing agents. It shows good reactivity towards nucleophiles and electrophiles.

How is (1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate (CAS: 1312716-27-0) typically synthesized?

The synthesis involves condensation of nicotinic acid with a specific furan derivative under anhydrous conditions, followed by benzoylation and ring expansion. The reaction is catalyzed by a palladium-based catalyst and proceeds with high selectivity and yield. Detailed procedures can be found in organic synthesis literature.

What industries use (1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate (CAS: 1312716-27-0)?

This compound is primarily used in the pharmaceutical industry for its potential in developing new drugs due to its structural complexity and bioactivity. It may also find applications in the polymer and sensor industries for its unique chemical properties.

What precautions should be taken when handling (1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate (CAS: 1312716-27-0)?

Proper personal protective equipment (PPE) should be worn, including gloves, goggles, and a laboratory coat. Store the compound in a cool, dry place away from strong acids and bases. Use a fume hood during handling. In case of spillage, use appropriate spill cleanup procedures and consult the Safety Data Sheet (SDS) for detailed instructions.

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(1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate | CAS No. 1312716-27-0

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Chemical Classification

Basic Physical Properties

Physical State

Boiling Point

Density

Flash Point

Vapor Pressure

Chemical Properties

SMILES

InChI

InChIKey

LogP

pKa

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Complexity

Synonyms & References

English

MDL Number

FAQ

What are the physical and chemical properties of (1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate (CAS: 1312716-27-0)?

How is (1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate (CAS: 1312716-27-0) typically synthesized?

What industries use (1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate (CAS: 1312716-27-0)?

What precautions should be taken when handling (1R,2S,3R,4R,4aS,8aR)-1-(Benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl nicotinate (CAS: 1312716-27-0)?

Related Compounds

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