ChemSpider 2D Image | (1aR,3aS,5aR,10aS,10bR)-1a-[(2R)-1-Hydroxy-2-propanyl]-3a,5a-dimethyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-decahydro-1aH-cyclohepta[6,7]indeno[1,7a-b]oxirene-8-carbaldehyde | C20H28O4

(1aR,3aS,5aR,10aS,10bR)-1a-[(2R)-1-Hydroxy-2-propanyl]-3a,5a-dimethyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-decahydro-1aH-cyclohepta[6,7]indeno[1,7a-b]oxirene-8-carbaldehyde

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID28502368
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1aR,3aS,5aR,10aS,10bR)-1a-[(2R)-1-Hydroxy-2-propanyl]-3a,5a-dimethyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-decahydro-1aH-cyclohepta[6,7]indeno[1,7a-b]oxiren-8-carbaldehyd [German] [ACD/IUPAC Name]
(1aR,3aS,5aR,10aS,10bR)-1a-[(2R)-1-Hydroxy-2-propanyl]-3a,5a-dimethyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-decahydro-1aH-cyclohepta[6,7]indeno[1,7a-b]oxirene-8-carbaldehyde [ACD/IUPAC Name]
(1aR,3aS,5aR,10aS,10bR)-1a-[(2R)-1-Hydroxy-2-propanyl]-3a,5a-diméthyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-décahydro-1aH-cyclohepta[6,7]indéno[1,7a-b]oxirène-8-carbaldéhyde [French] [ACD/IUPAC Name]
3H-Cyclohept[6,7]indeno[1,7a-b]oxirene-8-carboxaldehyde, 1a,2,3a,4,5,5a,6,7,10,10a-decahydro-1a-[(1R)-2-hydroxy-1-methylethyl]-3a,5a-dimethyl-6-oxo-, (1aR,3aS,5aR,10aS,10bR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 482.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 86.1±6.0 kJ/mol
Flash Point: 168.2±22.2 °C
Index of Refraction: 1.565
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.32
ACD/KOC (pH 5.5): 256.81
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.32
ACD/KOC (pH 7.4): 256.81
Polar Surface Area: 67 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 275.9±5.0 cm3

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