ChemSpider 2D Image | 3-(beta-D-Glucopyranuronosyloxy)-6-oxo-6H-benzo[c]chromen-8-yl beta-D-glucopyranosiduronic acid | C25H24O16

3-(β-D-Glucopyranuronosyloxy)-6-oxo-6H-benzo[c]chromen-8-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC25H24O16
  • Average mass580.448 Da
  • Monoisotopic mass580.106445 Da
  • ChemSpider ID30777653

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

3-(β-D-Glucopyranuronosyloxy)-6-oxo-6H-benzo[c]chromen-8-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
3-(β-D-Glucopyranuronosyloxy)-6-oxo-6H-benzo[c]chromen-8-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 3,8-bis(β-D-glucopyranuronosyloxy)- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 3-(β-D-glucopyranuronosyloxy)-6-oxo-6H-benzo[c]chromén-8-yle [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxobenzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-[(8-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-[(8-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxobenzo[c]chromen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Urolithin A 3,8-O-diglucuronide

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

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1007.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.0±3.0 kJ/mol
Flash Point: 339.4±27.8 °C
Index of Refraction: 1.737
Molar Refractivity: 126.7±0.3 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -6.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 259 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 116.7±3.0 dyne/cm
Molar Volume: 315.1±3.0 cm3

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