ChemSpider 2D Image | (2S,3S,4E)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-4-hexen-3-yl acet ate | C30H42O8

(2S,3S,4E)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-4-hexen-3-yl acet ate

  • Molecular FormulaC30H42O8
  • Average mass530.650 Da
  • Monoisotopic mass530.287964 Da
  • ChemSpider ID4945829

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3S,4E)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-4-hexen-3-yl acet ate [ACD/IUPAC Name]
(2S,3S,4E)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-4-hexen-3-yl-acet at [German] [ACD/IUPAC Name]
Acétate de (2S,3S,4E)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-diméthyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodécahydropyrano[3,2-a]xanthén-9-yl]-4-méthyl-4-hexé n-3-yle [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthene-8,11-dione, 9-[(1S,2S,3E)-2-(acetyloxy)-1,3-dimethyl-3-penten-1-yl]-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]
54854-92-1 [RN]
Cochlioquinone A, 21,22-didehydro-, (21E)-
Stemphone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±6.0 kJ/mol
Flash Point: 206.0±25.0 °C
Index of Refraction: 1.563
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2650.86
ACD/KOC (pH 5.5): 9818.75
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2650.69
ACD/KOC (pH 7.4): 9818.12
Polar Surface Area: 119 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 431.3±5.0 cm3

Click to predict properties on the Chemicalize site


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