ChemSpider 2D Image | (2R,3E)-1-[(1S)-2,2-Dimethyl-6-methylenecyclohexyl]-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methyl-3-hexen-2-yl benzoate | C37H56O3

(2R,3E)-1-[(1S)-2,2-Dimethyl-6-methylenecyclohexyl]-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methyl-3-hexen-2-yl benzoate

  • Molecular FormulaC37H56O3
  • Average mass548.839 Da
  • Monoisotopic mass548.422974 Da
  • ChemSpider ID17267129

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3E)-1-[(1S)-2,2-Dimethyl-6-methylencyclohexyl]-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalinyl]-3-methyl-3-hexen-2-yl-benzoat [German] [ACD/IUPAC Name]
(2R,3E)-1-[(1S)-2,2-Dimethyl-6-methylenecyclohexyl]-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methyl-3-hexen-2-yl benzoate [ACD/IUPAC Name]
(2R,3E)-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-3-methylhex-3-en-2-yl benzoate
2-Naphthalenol, 1-[(3E,5R)-5-(benzoyloxy)-6-[(1S)-2,2-dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexen-1-yl]decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)- [ACD/Index Name]
Benzoate de (2R,3E)-1-[(1S)-2,2-diméthyl-6-méthylènecyclohexyl]-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tétraméthyldécahydro-1-naphtalényl]-3-méthyl-3-hexén-2-yle [French] [ACD/IUPAC Name]
(1R,2R,4aS,8aS,3'E,5'R,1"S)-(+)-1-[6'-(2'',2''-dimethyl-6"-methylenecyclohexyl)-4'-methyl-5'-benzoyloxyhex-3'-enyl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373793/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 614.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 219.6±16.8 °C
Index of Refraction: 1.542
Molar Refractivity: 166.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 12.96
ACD/LogD (pH 5.5): 11.54
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.54
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 47 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 529.9±5.0 cm3

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