(2S,4S,5R,6S,7S,8S,9S,12R)-4,5-Diacetoxy-2,12-dihydroxy-8-(isobutyryloxy)-6-[(isobutyryloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate

Basic Information

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CAS Number

139979-81-0

Molecular Formula

C34H46O13

Molecular Weight

662.73 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

Melting Point

198-200 °C

Boiling Point

694.9±55.0 °C(Predicted)

Density

1.30±0.1 g/cm3(Predicted)

Flash Point

208.8°C

Solubility

N/A

Refractive Index

1.557

SMILES

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CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C34H46O13/c1-17(2)28(38)42-16-33-26(44-20(6)36)22(43-19(5)35)15-32(9,41)34(33)25(37)23(31(7,8)47-34)24(45-29(39)18(3)4)27(33)46-30(40)21-13-11-10-12-14-21/h10-14,17-18,22-27,37,41H,15-16H2,1-9H3/t22-,23+,24-,25+,26-,27+,32-,33-,34?/m0/s1

InChIKey

HAHJPPZGVANYSD-CHDNDZPOSA-N

LogP

2.521799999999999

pKa

13.01±0.70(Predicted)

Topological Polar Surface Area

181.18999999999997 Å²

Hydrogen Bond Donor/Acceptor

2 / 13

Complexity

1240

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

Celangulin V
139979-81-0
[(2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Propanoic acid, 2-methyl-, [(3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-9,10-dihydroxy-2,2,9-trimethyl-4-(2-methyl-1-oxopropoxy)-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester
Angulatin A
Propanoic acid,2-methyl-,[(3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-9,10-dihydroxy-2,2,9-trimethyl-4-(2-methyl-1-oxopropoxy)-5aH-3,9a-methano-1-benzoxepin-5a-yl]methylester
AC1L43HN
Propanoic acid,2-methyl-,[(3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-9,10-dihydroxy-2,2,9-trimethyl-4-(2-methyl-1-oxopropoxy)-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl
CID 178554
Angulatin A,(-)-Angulatin A

FAQ

What regulatory guidelines apply to (2S,4S,5R,6S,7S,8S,9S,12R)-4,5-Diacetoxy-2,12-dihydroxy-8-(isobutyryloxy)-6-[(isobutyryloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate (CAS: 139979-81-0)?

This compound must comply with the GHS classification for hazardous substances, REACH regulations in the EU, and FDA and EPA guidelines in the United States. Specific regulatory requirements include reporting under REACH, ensuring proper labeling, and adhering to safe handling, storage, and disposal practices as outlined by these regulatory bodies.

Are there alternatives to (2S,4S,5R,6S,7S,8S,9S,12R)-4,5-Diacetoxy-2,12-dihydroxy-8-(isobutyryloxy)-6-[(isobutyryloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate (CAS: 139979-81-0) in synthesis?

Alternative reagents such as isopropylbenzoates, terpenes, and other acylated benzoates can serve as potential alternatives in synthesis. Isomers and analogs like 2-phenylethyl esters and substituted cyclohexyl benzoates may also be considered, depending on the specific application and desired properties.

What is the market or research trend for (2S,4S,5R,6S,7S,8S,9S,12R)-4,5-Diacetoxy-2,12-dihydroxy-8-(isobutyryloxy)-6-[(isobutyryloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate (CAS: 139979-81-0)?

Research trends indicate increasing interest in this compound for its potential in pharmaceuticals and agrochemicals due to its unique structural features. Market trends show growing demand, particularly in developing countries where novel compounds are sought for drug discovery and pest control. Emerging applications in biotechnology and cosmetics are also being explored.

How should waste containing (2S,4S,5R,6S,7S,8S,9S,12R)-4,5-Diacetoxy-2,12-dihydroxy-8-(isobutyryloxy)-6-[(isobutyryloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate (CAS: 139979-81-0) be handled?

Waste containing this compound should be collected in appropriate containers, labeled with the correct hazardous waste symbol, and stored in a secure, well-ventilated area until it can be disposed of by a licensed waste management company. Incineration or professional waste disposal methods are recommended to ensure compliance with environmental regulations and safe disposal of the compound.