ChemSpider 2D Image | 3-{[(4aR,6aR,7R,10aR,10bR)-6a,10b-Dimethyl-8-methylene-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one | C25H34O4

3-{[(4aR,6aR,7R,10aR,10bR)-6a,10b-Dimethyl-8-methylene-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one

  • Molecular FormulaC25H34O4
  • Average mass398.535 Da
  • Monoisotopic mass398.245697 Da
  • ChemSpider ID24714840

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-{[(4aR,6aR,7R,10aR,10bR)-6a,10b-Dimethyl-8-methylen-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-{[(4aR,6aR,7R,10aR,10bR)-6a,10b-Dimethyl-8-methylene-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one [ACD/IUPAC Name]
3-{[(4aR,6aR,7R,10aR,10bR)-6a,10b-Diméthyl-8-méthylène-4a,5,6,6a,7,8,9,10,10a,10b-décahydro-1H-benzo[f]chromén-7-yl]méthyl}-2-méthoxy-5,6-diméthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3-[[(4aR,6aR,7R,10aR,10bR)-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-6a,10b-dimethyl-8-methylene-1H-naphtho[2,1-b]pyran-7-yl]methyl]-2-methoxy-5,6-dimethyl- [ACD/Index Name]
CANDELALIDE A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515037/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 227.6±30.2 °C
Index of Refraction: 1.550
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3497.46
ACD/KOC (pH 5.5): 11973.27
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3497.46
ACD/KOC (pH 7.4): 11973.27
Polar Surface Area: 45 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 355.6±5.0 cm3

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