ChemSpider 2D Image | (3aS,3bS,4R,7S,7aS)-4-Isopropyl-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol | C15H26O

(3aS,3bS,4R,7S,7aS)-4-Isopropyl-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID30772459

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3aS,3bS,4R,7S,7aS)-4-Isopropyl-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol [ACD/IUPAC Name]
(3aS,3bS,4R,7S,7aS)-4-Isopropyl-3,7-diméthyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzén-3-ol [French] [ACD/IUPAC Name]
(3aS,3bS,4R,7S,7aS)-4-Isopropyl-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzol-3-ol [German] [ACD/IUPAC Name]
1H-Cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol, octahydro-3,7-dimethyl-4-(1-methylethyl)-, (3aS,3bS,4R,7S,7aS)- [ACD/Index Name]
(+)-4-epicubebol
(+)-4-epi-cubebol
(3S,3aS,3bS,4R,7S,7aS)-3,7-dimethyl-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol
(3S,3aS,3bS,4R,7S,7aS)-4-(2-hydroxypropan-2-yl)-7-methyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol
4-epi-cubebol
epi- Cubebol

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous

    • Chemical Class:

      A sesquiterpenoid consisting of octahydro-1<element>H</element>-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl subst ituent at position 4 (the 3<stereo>S</stereo>,3a<stereo>S</stereo>,3b<stereo>S</stereo>,4<stereo>R</stereo>,7<stereo>S</stereo>,7a<stereo>S</stereo> diastereomer). ChEBI CHEBI:138041
      A sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer). ChEBI CHEBI:138041

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 279.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.1±6.0 kJ/mol
Flash Point: 116.6±10.9 °C
Index of Refraction: 1.516
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2122.85
ACD/KOC (pH 5.5): 8375.40
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2122.85
ACD/KOC (pH 7.4): 8375.40
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 221.1±5.0 cm3

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