ChemSpider 2D Image | (1R,5S,6R,13S)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0~2,11~.0~3,8~.0~15,20~]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol | C30H24O12

(1R,5S,6R,13S)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

  • Molecular FormulaC30H24O12
  • Average mass576.504 Da
  • Monoisotopic mass576.126770 Da
  • ChemSpider ID98645383

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,5S,6R,13S)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-6,9,17,19,21-pentol [German] [ACD/IUPAC Name]
(1R,5S,6R,13S)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol [ACD/IUPAC Name]
(1R,5S,6R,13S)-5,13-Bis(3,4-dihydroxyphényl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]hénicosa-2,8,10,15,17,19-hexaène-6,9,17,19,21-pentol [French] [ACD/IUPAC Name]
8,14-Methano-2H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R,8S,14R)- [ACD/Index Name]
(+)-Epicatechin-(4β-8,2β-O-7)-(-)-catechin
(1R,5S,6R,13S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
111466-29-6 [RN]
Proanthocyanidin A4
Procyanidin a4

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

Density: 1.8±0.1 g/cm3
Boiling Point: 946.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.2±3.0 kJ/mol
Flash Point: 525.9±34.3 °C
Index of Refraction: 1.829
Molar Refractivity: 143.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.94
ACD/KOC (pH 5.5): 166.82
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.58
ACD/KOC (pH 7.4): 160.03
Polar Surface Area: 210 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 113.0±3.0 dyne/cm
Molar Volume: 326.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement