ChemSpider 2D Image | (1aR,2R,2aR,3aR,5S,6S,6aR,7R,7aR,9aS)-6,7-Dihydroxy-2-methoxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-3aH-cyclopropa[4,5]cyclohepta[1,2-f]inden-3a-yl benzoate | C28H38O6

(1aR,2R,2aR,3aR,5S,6S,6aR,7R,7aR,9aS)-6,7-Dihydroxy-2-methoxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-3aH-cyclopropa[4,5]cyclohepta[1,2-f]inden-3a-yl benzoate

  • Molecular FormulaC28H38O6
  • Average mass470.598 Da
  • Monoisotopic mass470.266846 Da
  • ChemSpider ID30828798

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1aR,2R,2aR,3aR,5S,6S,6aR,7R,7aR,9aS)-6,7-Dihydroxy-2-methoxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-3aH-cyclopropa[4,5]cyclohepta[1,2-f]inden-3a-yl benzoate [ACD/IUPAC Name]
(1aR,2R,2aR,3aR,5S,6S,6aR,7R,7aR,9aS)-6,7-Dihydroxy-2-methoxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-3aH-cyclopropa[4,5]cyclohepta[1,2-f]inden-3a-yl-benzoat [German] [ACD/IUPAC Name]
3H-Cyclopropa[4,5]cyclohept[1,2-f]inden-3-one, 3a-(benzoyloxy)tetradecahydro-6,7-dihydroxy-2-methoxy-1,1,2a,5,7a-pentamethyl-, (1aR,2R,2aR,3aR,5S,6S,6aR,7R,7aR,9aS)- [ACD/Index Name]
Benzoate de (1aR,2R,2aR,3aR,5S,6S,6aR,7R,7aR,9aS)-6,7-dihydroxy-2-méthoxy-1,1,2a,5,7a-pentaméthyl-3-oxotétradécahydro-3aH-cyclopropa[4,5]cyclohepta[1,2-f]indén-3a-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 185.3±23.6 °C
Index of Refraction: 1.584
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6201.12
ACD/KOC (pH 5.5): 18040.22
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6201.11
ACD/KOC (pH 7.4): 18040.20
Polar Surface Area: 93 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 379.9±5.0 cm3

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