ChemSpider 2D Image | {(1R,3R,6R,8S)-6-Hydroxy-3-[(6-O-{[(1R,2S,5R,6S)-2-(hydroxymethyl)-6-methylbicyclo[3.1.1]hept-6-yl]carbonyl}-beta-D-glucopyranosyl)oxy]-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methy l benzoate | C33H42O13

{(1R,3R,6R,8S)-6-Hydroxy-3-[(6-O-{[(1R,2S,5R,6S)-2-(hydroxymethyl)-6-methylbicyclo[3.1.1]hept-6-yl]carbonyl}-β-D-glucopyranosyl)oxy]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl}methy l benzoate

  • Molecular FormulaC33H42O13
  • Average mass646.679 Da
  • Monoisotopic mass646.262512 Da
  • ChemSpider ID90633473

  • defined stereocentres - 13 of 15 defined stereocentres

More details:

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

{(1R,3R,6R,8S)-6-Hydroxy-3-[(6-O-{[(1R,2S,5R,6S)-2-(hydroxymethyl)-6-methylbicyclo[3.1.1]hept-6-yl]carbonyl}-β-D-glucopyranosyl)oxy]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl}methy ; l benzoate [ACD/IUPAC Name]
{(1R,3R,6R,8S)-6-Hydroxy-3-[(6-O-{[(1R,2S,5R,6S)-2-(hydroxymethyl)-6-methylbicyclo[3.1.1]hept-6-yl]carbonyl}-β-D-glucopyranosyl)oxy]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl}methy ; l-benzoat [German] [ACD/IUPAC Name]
Benzoate de {(1R,3R,6R,8S)-6-hydroxy-3-[(6-O-{[(1R,2S,5R,6S)-2-(hydroxyméthyl)-6-méthylbicyclo[3.1.1]hept-6-yl]carbonyl}-β-D-glucopyranosyl)oxy]-8-méthyl-9,10-dioxatétracyclo[4.3.1.02,5.03,8]dé c-2-yl}méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1aR,2S,3aR,5R)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl 6-O-[[(1R,2S,5R,6S)-2-(hydroxymethyl)-6-methylbicyc lo[3.1.1]hept-6-yl]carbonyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 155.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.01
ACD/KOC (pH 5.5): 2458.50
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.98
ACD/KOC (pH 7.4): 2458.29
Polar Surface Area: 191 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 421.4±5.0 cm3

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