ChemSpider 2D Image | (1S,5R,6S,13R,21S)-5,13-Bis(4-hydroxyphenyl)-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 | C30H24O10

(1S,5R,6S,13R,21S)-5,13-Bis(4-hydroxyphenyl)-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 FormulaC30H24O10
  • Average mass544.506 Da
  • Monoisotopic mass544.136963 Da
  • ChemSpider ID4475976

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,5R,6S,13R,21S)-5,13-Bis(4-hydroxyphenyl)-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]
(1S,5R,6S,13R,21S)-5,13-Bis(4-hydroxyphenyl)-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]
(1S,5R,6S,13R,21S)-5,13-Bis(4-hydroxyphényl)-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, 3,4-dihydro-2,8-bis(4-hydroxyphenyl)-, (2R,3S,8R,14S,15S)- [ACD/Index Name]
ent-Epiafzelechin-(2α-->O-->7, 4α-->8)-(+)-afzelechin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 870.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.5±3.0 kJ/mol
Flash Point: 480.1±34.3 °C
Index of Refraction: 1.789
Molar Refractivity: 139.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.36
ACD/KOC (pH 5.5): 738.29
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 66.78
ACD/KOC (pH 7.4): 690.87
Polar Surface Area: 169 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 97.0±3.0 dyne/cm
Molar Volume: 329.5±3.0 cm3

Click to predict properties on the Chemicalize site


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