ChemSpider 2D Image | (1S,2S,5R,6R,9S,10S,12R)-1,5-Dimethyl-6-[(2R)-6-methyl-2-heptanyl]-11,13-dioxotetracyclo[10.3.1.0~2,10~.0~5,9~]hexadec-14-ene-15-carboxylic acid | C27H40O4

(1S,2S,5R,6R,9S,10S,12R)-1,5-Dimethyl-6-[(2R)-6-methyl-2-heptanyl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID62984947

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5R,6R,9S,10S,12R)-1,5-Dimethyl-6-[(2R)-6-methyl-2-heptanyl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-en-15-carbonsäure [German] [ACD/IUPAC Name]
(1S,2S,5R,6R,9S,10S,12R)-1,5-Dimethyl-6-[(2R)-6-methyl-2-heptanyl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid [ACD/IUPAC Name]
6,10-Methano-1H-cyclooct[e]indene-7-carboxylic acid, 3-[(1R)-1,5-dimethylhexyl]-2,3,3a,4,5,5a,6,9,10,11,11a,11b-dodecahydro-3a,6-dimethyl-9,11-dioxo-, (3R,3aR,5aS,6S,10R,11aS,11bS)- [ACD/Index Name]
Acide (1S,2S,5R,6R,9S,10S,12R)-1,5-diméthyl-6-[(2R)-6-méthyl-2-heptanyl]-11,13-dioxotétracyclo[10.3.1.02,10.05,9]hexadéc-14-ène-15-carboxylique [French] [ACD/IUPAC Name]
32174-69-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 300.4±26.6 °C
Index of Refraction: 1.531
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 131.18
ACD/KOC (pH 5.5): 219.43
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 9.28
ACD/KOC (pH 7.4): 15.53
Polar Surface Area: 71 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 387.9±3.0 cm3

Click to predict properties on the Chemicalize site


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