ChemSpider 2D Image | (1aR,1bR,5aR,5bS,6R,7S,11aR,11bS)-10,11-Dihydroxy-7-methoxy-3,3,8,8,11a-pentamethyl-7-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)vinyl]dodecahydro-1bH-cycloocta[f]oxireno[h][1,3]benzodioxin-6-yl benzoate | C33H46O10

(1aR,1bR,5aR,5bS,6R,7S,11aR,11bS)-10,11-Dihydroxy-7-methoxy-3,3,8,8,11a-pentamethyl-7-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)vinyl]dodecahydro-1bH-cycloocta[f]oxireno[h][1,3]benzodioxin-6-yl benzoate

  • Molecular FormulaC33H46O10
  • Average mass602.712 Da
  • Monoisotopic mass602.309082 Da
  • ChemSpider ID9149256

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1aR,1bR,5aR,5bS,6R,7S,11aR,11bS)-10,11-Dihydroxy-7-methoxy-3,3,8,8,11a-pentamethyl-7-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)vinyl]dodecahydro-1bH-cycloocta[f]oxireno[h][1,3]benzodioxin-6-yl benzoate [ACD/IUPAC Name]
(1aR,1bR,5aR,5bS,6R,7S,11aR,11bS)-10,11-Dihydroxy-7-methoxy-3,3,8,8,11a-pentamethyl-7-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)vinyl]dodecahydro-1bH-cycloocta[f]oxireno[h][1,3]benzodioxin-6-yl-benzoat [German] [ACD/IUPAC Name]
5H-Cyclooct[f]oxireno[h][1,3]benzodioxin-6,10,11-triol, dodecahydro-7-methoxy-3,3,8,8,11a-pentamethyl-7-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-, 6-benzoate, (1aR,1bR,5aR,5bS,6R,7S,11aR,11bS)- [ACD/Index Name]
Benzoate de (1aR,1bR,5aR,5bS,6R,7S,11aR,11bS)-10,11-dihydroxy-7-méthoxy-3,3,8,8,11a-pentaméthyl-7-[(E)-2-(2-méthyl-1,3-dioxolan-2-yl)vinyl]dodécahydro-1bH-cycloocta[f]oxiréno[h][1,3]benzodioxin-6-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 653.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 199.8±25.0 °C
Index of Refraction: 1.583
Molar Refractivity: 156.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1024.14
ACD/KOC (pH 5.5): 4970.68
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1024.14
ACD/KOC (pH 7.4): 4970.68
Polar Surface Area: 125 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 468.7±5.0 cm3

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