ChemSpider 2D Image | (1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-7,11-Dihydroxy-17-isopropenyl-4,8,12,15-tetramethyl-5,14,16,18-tetraoxahexacyclo[13.2.1.1~4,6~.0~2,11~.0~6,10~.0~13,17~]nonadecane-3,19-diyl dibenzoate | C36H40O10

(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-7,11-Dihydroxy-17-isopropenyl-4,8,12,15-tetramethyl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecane-3,19-diyl dibenzoate

  • Molecular FormulaC36H40O10
  • Average mass632.697 Da
  • Monoisotopic mass632.262146 Da
  • ChemSpider ID34546132
  • defined stereocentres - 13 of 14 defined stereocentres


More details:






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

(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-7,11-Dihydroxy-17-isopropenyl-4,8,12,15-tetramethyl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-3,19-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-7,11-Dihydroxy-17-isopropenyl-4,8,12,15-tetramethyl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecane-3,19-diyl dibenzoate [ACD/IUPAC Name]
2,11-Epoxy-5,6a-methano-6aH-cyclopenta[a]-1,3-dioxolo[4,5-g][3]benzoxepin-4,7,9b,13(5H)-tetrol, decahydro-2,5,8,10-tetramethyl-11a-(1-methylethenyl)-, 4,13-dibenzoate, (3aR,3bS,4S,6aR,7S,8S,9aS,9bR,10 R,11S,11aS,13R)- [ACD/Index Name]
Dibenzoate de (1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-7,11-dihydroxy-17-isopropényl-4,8,12,15-tétraméthyl-5,14,16,18-tétraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadécane-3,19-diyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 749.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.7±3.0 kJ/mol
Flash Point: 235.3±26.4 °C
Index of Refraction: 1.641
Molar Refractivity: 163.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 7.55
ACD/BCF (pH 5.5): 324900.75
ACD/KOC (pH 5.5): 306820.66
ACD/LogD (pH 7.4): 7.55
ACD/BCF (pH 7.4): 324899.66
ACD/KOC (pH 7.4): 306819.66
Polar Surface Area: 130 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 453.1±5.0 cm3

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