ChemSpider 2D Image | (3aR,4R,4aS,5S,7R,8R,9aS,10R,10aR)-5-Allyl-10-(benzyloxy)-7-bromo-8-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-4-vinyloctahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-6(5H)-one | C33H47BrO6Si

(3aR,4R,4aS,5S,7R,8R,9aS,10R,10aR)-5-Allyl-10-(benzyloxy)-7-bromo-8-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-4-vinyloctahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-6(5H)-one

  • Molecular FormulaC33H47BrO6Si
  • Average mass647.712 Da
  • Monoisotopic mass646.232544 Da
  • ChemSpider ID26050813

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,3R,7R,8R,9S,11R,12R,14S)-14-Allyl-8-(benzyloxy)-12-brom-11-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5,5-dimethyl-2-vinyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-on [German] [ACD/IUPAC Name]
(1S,2R,3R,7R,8R,9S,11R,12R,14S)-14-Allyl-8-(benzyloxy)-12-bromo-11-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5,5-dimethyl-2-vinyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one [ACD/IUPAC Name]
(1S,2R,3R,7R,8R,9S,11R,12R,14S)-14-Allyl-8-(benzyloxy)-12-bromo-11-({[diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-5,5-diméthyl-2-vinyl-4,6,15-trioxatétracyclo[9.3.1.01,9.03,7]pentadécan-13-one [French] [ACD/IUPAC Name]
(3aR,4R,4aS,5S,7R,8R,9aS,10R,10aR)-5-Allyl-10-(benzyloxy)-7-bromo-8-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-4-vinyloctahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-6(5H)-one
4a,8-Epoxy-4aH-cyclohepta[4,5]benzo[1,2-d]-1,3-dioxol-6(5H)-one, 7-bromo-8-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-4-ethenyloctahydro-2,2-dimethyl-10-(phenylmethoxy)-5-(2-propen-1-yl)-, (3aR,4 R,4aS,5S,7R,8R,9aS,10R,10aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.7±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 168.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.76
ACD/LogD (pH 5.5): 7.88
ACD/BCF (pH 5.5): 572657.56
ACD/KOC (pH 5.5): 460333.00
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 572657.56
ACD/KOC (pH 7.4): 460333.00
Polar Surface Area: 63 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 525.9±5.0 cm3

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