ChemSpider 2D Image | 4-({6-O-[4-(beta-D-Glucopyranosyloxy)-3-methylbenzoyl]-beta-D-glucopyranosyl}oxy)-3-methoxybenzoic acid | C28H34O16

4-({6-O-[4-(β-D-Glucopyranosyloxy)-3-methylbenzoyl]-β-D-glucopyranosyl}oxy)-3-methoxybenzoic acid

  • Molecular FormulaC28H34O16
  • Average mass626.560 Da
  • Monoisotopic mass626.184692 Da
  • ChemSpider ID2340592

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

4-({6-O-[4-(β-D-Glucopyranosyloxy)-3-methylbenzoyl]-β-D-glucopyranosyl}oxy)-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-({6-O-[4-(β-D-Glucopyranosyloxy)-3-methylbenzoyl]-β-D-glucopyranosyl}oxy)-3-methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-({6-O-[4-(β-D-glucopyranosyloxy)-3-méthylbenzoyl]-β-D-glucopyranosyl}oxy)-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[6-O-[4-(β-D-glucopyranosyloxy)-3-methylbenzoyl]-β-D-glucopyranosyl]oxy]-3-methoxy- [ACD/Index Name]
142569-83-3 [RN]
3-METHOXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[(3-METHYL-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}BENZOYLOXY)METHYL]OXAN-2-YL]OXY}BENZOIC ACID
Benzoic acid, 4-((6-O-(4-(β-D-glucopyranosyloxy)-3-methoxybenzoyl)-β-D-glucopyranosyl)oxy)-3-methoxy-, intramol. 1,6''-ester
Berchemolide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 895.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.3±3.0 kJ/mol
Flash Point: 291.6±27.8 °C
Index of Refraction: 1.648
Molar Refractivity: 145.9±0.3 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 401.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement