ChemSpider 2D Image | (2R,4S)-2-(3,4-Dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-isochromen-7-yl]-3,5,7-chromanetriol | C30H26O12

(2R,4S)-2-(3,4-Dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-isochromen-7-yl]-3,5,7-chromanetriol

  • Molecular FormulaC30H26O12
  • Average mass578.520 Da
  • Monoisotopic mass578.142456 Da
  • ChemSpider ID35014554

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2R,4S)-2-(3,4-Dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-isochromen-7-yl]-3,5,7-chromanetriol [ACD/IUPAC Name]
(2R,4S)-2-(3,4-Dihydroxyphényl)-4-[(3R,4S)-3-(3,4-dihydroxyphényl)-4,6,8-trihydroxy-3,4-dihydro-1H-isochromén-7-yl]-3,5,7-chromanetriol [French] [ACD/IUPAC Name]
(2R,4S)-2-(3,4-Dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-isochromen-7-yl]-3,5,7-chromantriol [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-3,4-dihydro-4,6,8-trihydroxy-1H-2-benzopyran-7-yl]-3,4-dihydro-, (2R,4S)- [ACD/Index Name]
(2R,4S)-2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
(3R,4S)-3-(3,4-dihydroxyphenyl)-7-[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-1H-2-benzopyran-4,6,8-triol
12798-59-3 [RN]
EC-(4,6)-C
Epicatechin(4b->6)catechin
Procyanidin B7
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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: 1.7±0.1 g/cm3
Boiling Point: 1009.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.4±3.0 kJ/mol
Flash Point: 564.5±34.3 °C
Index of Refraction: 1.803
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.53
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.36
ACD/KOC (pH 7.4): 63.69
Polar Surface Area: 221 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 103.8±3.0 dyne/cm
Molar Volume: 339.1±3.0 cm3

Click to predict properties on the Chemicalize site


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