ChemSpider 2D Image | (1S,6S,7R)-7-(Acetoxymethyl)-6,7-dihydroxy-4-[({2-O-[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 2-methylbutanoate | C32H42O15

(1S,6S,7R)-7-(Acetoxymethyl)-6,7-dihydroxy-4-[({2-O-[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 2-methylbutanoate

  • Molecular FormulaC32H42O15
  • Average mass666.667 Da
  • Monoisotopic mass666.252380 Da
  • ChemSpider ID8803558

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 11 defined stereocentres

More details:

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

(1S,6S,7R)-7-(Acetoxymethyl)-6,7-dihydroxy-4-[({2-O-[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 2-methylbutanoate [ACD/IUPAC Name]
(1S,6S,7R)-7-(Acetoxymethyl)-6,7-dihydroxy-4-[({2-O-[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (1S,6S,7R)-7-(acétoxyméthyl)-6,7-dihydroxy-4-[({2-O-[(2Z)-3-(4-hydroxyphényl)-2-propenoyl]-β-D-glucopyranosyl}oxy)méthyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1S,6S,7R)-7-[(acetyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-4-[[[2-O-[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]methyl]cyclopenta[c]p yran-1-yl ester [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: 813.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.0±3.0 kJ/mol
Flash Point: 254.6±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 160.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 77.61
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 77.20
Polar Surface Area: 228 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 458.8±5.0 cm3

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