ChemSpider 2D Image | puupehanol | C21H30O4

puupehanol

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID24636220

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4aS,6aS,10R,11R,12aR,12bS)-10,11-Dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,10,11,12a,12b-dodecahydro-9H-benzo[a]xanthen-9-on [German] [ACD/IUPAC Name]
(4aS,6aS,10R,11R,12aR,12bS)-10,11-Dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,10,11,12a,12b-dodecahydro-9H-benzo[a]xanthen-9-one [ACD/IUPAC Name]
(4aS,6aS,10R,11R,12aR,12bS)-10,11-Dihydroxy-4,4,6a,12b-tétraméthyl-1,2,3,4,4a,5,6,6a,10,11,12a,12b-dodécahydro-9H-benzo[a]xanthén-9-one [French] [ACD/IUPAC Name]
9H-Benzo[a]xanthen-9-one, 1,2,3,4,4a,5,6,6a,10,11,12a,12b-dodecahydro-10,11-dihydroxy-4,4,6a,12b-tetramethyl-, (4aS,6aS,10R,11R,12aR,12bS)- [ACD/Index Name]
puupehanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 175.2±23.6 °C
Index of Refraction: 1.580
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1557.67
ACD/KOC (pH 5.5): 6710.75
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1557.61
ACD/KOC (pH 7.4): 6710.51
Polar Surface Area: 67 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 286.4±5.0 cm3

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