(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)
![(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 (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](https://static.chemtradehub.com/structs/131/1312716-27-0-d2f3.webp)
CAS Number
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Basic Information
Molecular Formula
C33H35NO7
Molecular Weight
557.64 g/mol
Physical State
Powder
Physical Properties
Boiling Point
726.8±60.0 °C(Predicted)
Density
1.29±0.1 g/cm3(Predicted)
Flash Point
393.4±32.9 °C
Chemical Identifiers
SMILES
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
InChIKey
PFWQIGHLLAXZMX-IWSWVWQKSA-N
Database References
MDL Number
MFCD20274636
FAQ
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.
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.
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.
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.
Safety Notice
Please verify product specifications and safety data before use. Contact the supplier for detailed safety information.
Always follow proper handling procedures
Contact Information
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Manager Gu
sales@gh-reagent.com
Mobile
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Telephone
021-34536277
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