ChemSpider 2D Image | robinetinidol-(4alpha,8)-gallocatechin | C30H26O13

robinetinidol-(4α,8)-gallocatechin

  • Molecular FormulaC30H26O13
  • Average mass594.520 Da
  • Monoisotopic mass594.137329 Da
  • ChemSpider ID29368017

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3,3',5',7,7'-pentol [German] [ACD/IUPAC Name]
(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5',7,7'-pentol [ACD/IUPAC Name]
(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4,5-trihydroxyphényl)-3,3',4,4'-tétrahydro-2H,2'H-4,8'-bichromène-3,3',5',7,7'-pentol [French] [ACD/IUPAC Name]
[4,8'-Bi-2H-1-benzopyran]-3,3',5',7,7'-pentol, 3,3',4,4'-tetrahydro-2,2'-bis(3,4,5-trihydroxyphenyl)-, (2R,2'R,3S,3'S,4S)- [ACD/Index Name]
robinetinidol-(4α,8)-gallocatechin
  • Miscellaneous

    • Chemical Class:

      A ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from <ital>Acacia mearn sii</ital>. ChEBI CHEBI:68332
      A ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearn; sii. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68332
      A ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. ChEBI CHEBI:68332

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

Density: 1.8±0.1 g/cm3
Boiling Point: 949.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.7±3.0 kJ/mol
Flash Point: 527.7±34.3 °C
Index of Refraction: 1.822
Molar Refractivity: 147.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 11
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.75
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.21
Polar Surface Area: 241 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 111.8±3.0 dyne/cm
Molar Volume: 337.6±3.0 cm3

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