ChemSpider 2D Image | (3aR,5aR,6R,7S)-6-Hydroxy-1-isopropyl-7-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde | C21H32O3

(3aR,5aR,6R,7S)-6-Hydroxy-1-isopropyl-7-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID78437424

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3aR,5aR,6R,7S)-6-Hydroxy-1-isopropyl-7-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]inden-8-carbaldehyd [German] [ACD/IUPAC Name]
(3aR,5aR,6R,7S)-6-Hydroxy-1-isopropyl-7-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde [ACD/IUPAC Name]
(3aR,5aR,6R,7S)-6-Hydroxy-1-isopropyl-7-méthoxy-3a,5a-diméthyl-2,3,3a,4,5,5a,6,7,10,10a-décahydrocyclohepta[e]indène-8-carbaldéhyde [French] [ACD/IUPAC Name]
Cyclohept[e]indene-8-carboxaldehyde, 2,3,3a,4,5,5a,6,7,10,10a-decahydro-6-hydroxy-7-methoxy-3a,5a-dimethyl-1-(1-methylethyl)-, (3aR,5aR,6R,7S)- [ACD/Index Name]
Neosarcodonin O

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

Density: 1.1±0.1 g/cm3
Boiling Point: 455.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±6.0 kJ/mol
Flash Point: 152.6±22.2 °C
Index of Refraction: 1.536
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2372.93
ACD/KOC (pH 5.5): 9070.36
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2372.93
ACD/KOC (pH 7.4): 9070.36
Polar Surface Area: 47 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 307.5±5.0 cm3

Click to predict properties on the Chemicalize site


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