ChemSpider 2D Image | Cochlioquinone B | C28H40O7

Cochlioquinone B

  • Molecular FormulaC28H40O7
  • Average mass488.613 Da
  • Monoisotopic mass488.277405 Da
  • ChemSpider ID24603386

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxo-2-hexanyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthen-8,11-dion [German] [ACD/IUPAC Name]
(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxo-2-hexanyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione [ACD/IUPAC Name]
(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-diméthyl-9-[(2S,4S)-4-méthyl-3-oxo-2-hexanyl]-1,2,3,4a,5,6,6a,12,12a,12b-décahydropyrano[3,2-a]xanthène-8,11-dione [French] [ACD/IUPAC Name]
(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione
32450-26-3 [RN]
Cochlioquinone B
Pyrano[3,2-a]xanthene-8,11-dione, 9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-, (3R,4aR,6aR,12S,12aS,12bR)- [ACD/Index Name]
Cochlioquinone B Bipolaris leersia
Cochlioquinone C
COCHLIOQUINONE-B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 197.2±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 831.95
ACD/KOC (pH 5.5): 4283.56
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 831.89
ACD/KOC (pH 7.4): 4283.27
Polar Surface Area: 110 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 400.1±5.0 cm3

Click to predict properties on the Chemicalize site


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