ChemSpider 2D Image | (2S,3R,4S)-2-[(3R,4aR,6S,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6,12b-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-3-hexanyl acetate | C30H44O8

(2S,3R,4S)-2-[(3R,4aR,6S,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6,12b-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-3-hexanyl acetate

  • Molecular FormulaC30H44O8
  • Average mass532.666 Da
  • Monoisotopic mass532.303589 Da
  • ChemSpider ID32042552

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(2S,3R,4S)-2-[(3R,4aR,6S,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6,12b-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-3-hexanyl acetate [ACD/IUPAC Name]
(2S,3R,4S)-2-[(3R,4aR,6S,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-6,12b-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-3-hexanyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3R,4S)-2-[(3R,4aR,6S,12bR)-12-hydroxy-3-(2-hydroxy-2-propanyl)-6,12b-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-3-hexanyle [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthene-8,11-dione, 9-[(1S,2R,3S)-2-(acetyloxy)-1,3-dimethylpentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6,12b-dimethyl-, (3R,4aR,6S,12bR)- [ACD/Index Name]
Cochlioquinone A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 201.9±25.0 °C
Index of Refraction: 1.552
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3141.20
ACD/KOC (pH 5.5): 11087.03
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3140.99
ACD/KOC (pH 7.4): 11086.31
Polar Surface Area: 119 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 439.6±5.0 cm3

Click to predict properties on the Chemicalize site


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