ChemSpider 2D Image | {(3aR,5aR,6S,9S,10aR)-6,9-Dihydroxy-1-[(2R)-1-hydroxy-2-propanyl]-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-8-yl}methyl benzoate | C27H36O5

{(3aR,5aR,6S,9S,10aR)-6,9-Dihydroxy-1-[(2R)-1-hydroxy-2-propanyl]-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-8-yl}methyl benzoate

  • Molecular FormulaC27H36O5
  • Average mass440.572 Da
  • Monoisotopic mass440.256287 Da
  • ChemSpider ID26631958

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

{(3aR,5aR,6S,9S,10aR)-6,9-Dihydroxy-1-[(2R)-1-hydroxy-2-propanyl]-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-8-yl}methyl benzoate [ACD/IUPAC Name]
{(3aR,5aR,6S,9S,10aR)-6,9-Dihydroxy-1-[(2R)-1-hydroxy-2-propanyl]-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-8-yl}methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de {(3aR,5aR,6S,9S,10aR)-6,9-dihydroxy-1-[(2R)-1-hydroxy-2-propanyl]-3a,5a-diméthyl-2,3,3a,4,5,5a,6,9,10,10a-décahydrocyclohepta[e]indén-8-yl}méthyle [French] [ACD/IUPAC Name]
Cyclohept[e]indene-6,9-diol, 8-[(benzoyloxy)methyl]-2,3,3a,4,5,5a,6,9,10,10a-decahydro-1-[(1R)-2-hydroxy-1-methylethyl]-3a,5a-dimethyl-, (3aR,5aR,6S,9S,10aR)- [ACD/Index Name]
Scabronine H

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 199.9±25.0 °C
Index of Refraction: 1.600
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4572.37
ACD/KOC (pH 5.5): 14505.16
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4572.37
ACD/KOC (pH 7.4): 14505.16
Polar Surface Area: 87 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 360.6±5.0 cm3

Click to predict properties on the Chemicalize site


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