ChemSpider 2D Image | (3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside | C32H36O15

(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl 6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranoside

  • Molecular FormulaC32H36O15
  • Average mass660.619 Da
  • Monoisotopic mass660.205444 Da
  • ChemSpider ID8731696

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl 6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranoside [ACD/IUPAC Name]
(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl-6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-5-[[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]-, (5S)- [ACD/Index Name]
6-O-(3,4,5-Trihydroxybenzoyl)-β-D-glucopyranoside de (3S)-1,7-bis(3,4-dihydroxyphényl)-5-oxo-3-heptanyle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1044.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.1±3.0 kJ/mol
Flash Point: 334.2±27.8 °C
Index of Refraction: 1.724
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.00
ACD/KOC (pH 5.5): 337.85
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 17.72
ACD/KOC (pH 7.4): 249.40
Polar Surface Area: 264 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 108.9±5.0 dyne/cm
Molar Volume: 402.2±5.0 cm3

Click to predict properties on the Chemicalize site


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