(1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one | CAS No. 95716-68-0

(1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one

Basic Information

CAS Number

95716-68-0

Molecular Formula

C19H32O2

Molecular Weight

292.46 g/mol

AD

Basic Physical Properties

Density

0.992±0.06 g/cm3 (20 ºC 760 Torr),

CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=O)C

InChI

InChI=1S/C19H32O2/c1-13(8-9-14(2)18(3,4)21)15-10-11-16-17(20)7-6-12-19(15,16)5/h8-9,13-16,21H,6-7,10-12H2,1-5H3/b9-8+/t13-,14+,15-,16+,19-/m1/s1

InChIKey

QZJWXZGUOIMBAV-WXWTUHQWSA-N

LogP

4.371200000000004

Topological Polar Surface Area

37.3 Ų

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

423

Synonyms & References

English

  • (1R,3ar,7ar)-1-((2r,5s,e)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1h-inden-4(2h)-one
  • (1R,3aR,7aR)-1-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]- 7a-methyloctahydro-4H-inden-4-one
  • (1R,3aR,7aR)-Octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-one
  • (1R,3aR,7aR)-Octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-one (ACI)
  • 4H-Inden-4-one, octahydro-1-(5-hydroxy-1,4,5-trimethyl-2-hexenyl)-7a-methyl-, [1R-[1α(1R*,2E,4S*),3aβ,7aα]]- (9CI)
  • CS-M1939
  • DB-257438
  • (1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one
  • (1R,3Ar,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
  • AKOS030528672
  • SCHEMBL13775133
  • 95716-68-0
  • C16824
  • VDA71668
  • AC-29736
  • CS-14345
  • (7aR)-1-[(2R,5S,E)-6-Hydroxy-5,6-dimethylhept- 3-en-2-yl]-7a-methylhexahydro-1H-inden-4(2H)-one
  • Paricalcitol Impurity 4

MDL Number

MFCD22573292

FAQ

What is (1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one (CAS: 95716-68-0)?

This compound is a chiral sesquiterpene lactone. It has a complex structure with a 1H-indenone ring fused to a hexahydrocyclohexane ring, and exhibits a specific stereochemistry. It is characterized by its hydroxy and methyl substituents on the side chain, and is typically found in natural sources such as plants and fungi. This compound serves as a precursor or intermediate in various chemical syntheses and natural product studies.

What are the main uses of (1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one (CAS: 95716-68-0)?

This compound is primarily used in pharmaceutical and natural product research, acting as a valuable intermediate for synthesizing biologically active compounds. It may also have potential applications in the development of new drugs or as a starting material in medicinal chemistry projects. Additionally, due to its structural complexity, it is of interest to chemists for its potential in developing new synthetic routes and methodologies.

Is (1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one (CAS: 95716-68-0) safe?

The safety of this compound depends on its intended use and application. It is generally safe when handled properly with appropriate personal protective equipment. However, it should be used in a well-ventilated area and away from open flames or other ignition sources. Exposure to skin or eyes should be avoided, and it is recommended to work in a chemical fume hood. Detailed safety data sheets (SDS) and material safety data sheets (MSDS) provide comprehensive information for safe handling and storage.

How should (1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one (CAS: 95716-68-0) be stored?

This compound should be stored in a cool, dry place away from direct sunlight and heat sources to prevent degradation. It is advisable to keep it in a well-sealed container to minimize exposure to air and moisture. The storage temperature should be maintained between 15°C and 25°C, and the relative humidity should be kept below 60%. It is recommended to store it in a chemical cabinet or a dedicated storage area for sensitive compounds.

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