ChemSpider 2D Image | theasinensin A | C44H34O22

theasinensin A

  • Molecular FormulaC44H34O22
  • Average mass914.728 Da
  • Monoisotopic mass914.154175 Da
  • ChemSpider ID390965

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4,4',5,5',6,6'-Hexahydroxy-2,2'-biphenyldiyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2,3-diyl]-bis(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(4,4',5,5',6,6'-Hexahydroxy-2,2'-biphenyldiyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
(4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)
Benzoic acid, 3,4,5-trihydroxy-, (4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester [ACD/Index Name]
Bis(3,4,5-trihydroxybenzoate) de (4,4',5,5',6,6'-hexahydroxy-2,2'-biphényldiyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromène-2,3-diyle] [French] [ACD/IUPAC Name]
theasinensin A
Theasinensin D
(2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3
(2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl)bis{[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2,3-diyl]} bis(3,4,5-trihydroxybenzoate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1340.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 209.2±3.0 kJ/mol
Flash Point: 403.4±27.8 °C
Index of Refraction: 1.958
Molar Refractivity: 214.8±0.4 cm3
#H bond acceptors: 22
#H bond donors: 16
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.56
ACD/KOC (pH 5.5): 915.95
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 86.32
ACD/KOC (pH 7.4): 818.87
Polar Surface Area: 395 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 196.0±5.0 dyne/cm
Molar Volume: 442.1±5.0 cm3

Click to predict properties on the Chemicalize site


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