ChemSpider 2D Image | (6aS,12bS)-9,10-Dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-12H-benzo[a]xanthen-12-one | C21H28O4

(6aS,12bS)-9,10-Dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-12H-benzo[a]xanthen-12-one

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID28282706

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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(6aS,12bS)-9,10-Dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-12H-benzo[a]xanthen-12-on [German] [ACD/IUPAC Name]
(6aS,12bS)-9,10-Dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-12H-benzo[a]xanthen-12-one [ACD/IUPAC Name]
(6aS,12bS)-9,10-Dihydroxy-4,4,6a,12b-tétraméthyl-1,2,3,4,4a,5,6,6a,12a,12b-décahydro-12H-benzo[a]xanthén-12-one [French] [ACD/IUPAC Name]
12H-Benzo[a]xanthen-12-one, 1,2,3,4,4a,5,6,6a,12a,12b-decahydro-9,10-dihydroxy-4,4,6a,12b-tetramethyl-, (6aS,12bS)- [ACD/Index Name]
()-15-oxopuupehenol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 177.4±23.6 °C
Index of Refraction: 1.566
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41701.44
ACD/KOC (pH 5.5): 70426.70
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 26050.03
ACD/KOC (pH 7.4): 43994.10
Polar Surface Area: 67 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 292.5±3.0 cm3

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