ChemSpider 2D Image | (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-Hydroxy-6-methyl-5-methylene-2-heptanyl]-6-(3-hydroxypropyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-2-ol | C31H50O3

(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-Hydroxy-6-methyl-5-methylene-2-heptanyl]-6-(3-hydroxypropyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-2-ol

  • Molecular FormulaC31H50O3
  • Average mass470.727 Da
  • Monoisotopic mass470.376007 Da
  • ChemSpider ID26346553

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-Hydroxy-6-methyl-5-methylen-2-heptanyl]-6-(3-hydroxypropyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalin-2-ol [German] [ACD/IUPAC Name]
(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-Hydroxy-6-méthyl-5-méthylène-2-heptanyl]-6-(3-hydroxypropyl)-7-isopropényl-3a,6,9b-triméthyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphtalén-2-ol [French] [ACD/IUPAC Name]
(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-Hydroxy-6-methyl-5-methylene-2-heptanyl]-6-(3-hydroxypropyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-2-ol [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanol, 2,3,3a,4,6,7,8,9b-octahydro-2-hydroxy-3-[(1R)-1-(hydroxymethyl)-5-methyl-4-methylenehexyl]-3a,6,9b-trimethyl-7-(1-methylethenyl)-, (2R,3R,3aR,6S,7S,9bR)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 602.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 244.8±26.1 °C
Index of Refraction: 1.543
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43412.40
ACD/KOC (pH 5.5): 72641.87
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43412.40
ACD/KOC (pH 7.4): 72641.87
Polar Surface Area: 61 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 451.9±5.0 cm3

Click to predict properties on the Chemicalize site


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