ChemSpider 2D Image | Dimethyl (5S,5'S,6S,6'R,8S,8aR,10aS,10a'S)-1,1',5,5',8,8a,9'-heptahydroxy-6,6'-dimethyl-8',9-dioxo-5,5',6,6',7,7',8,8',8a,9-decahydro-10aH,10a'H-2,2'-bixanthene-10a,10a'-dicarboxylate | C32H32O15

Dimethyl (5S,5'S,6S,6'R,8S,8aR,10aS,10a'S)-1,1',5,5',8,8a,9'-heptahydroxy-6,6'-dimethyl-8',9-dioxo-5,5',6,6',7,7',8,8',8a,9-decahydro-10aH,10a'H-2,2'-bixanthene-10a,10a'-dicarboxylate

  • Molecular FormulaC32H32O15
  • Average mass656.588 Da
  • Monoisotopic mass656.174133 Da
  • ChemSpider ID68027439
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5S,5'S,6S,6'R,8S,8aR,10aS,10a'S)-1,1',5,5',8,8a,9'-Heptahydroxy-6,6'-diméthyl-8',9-dioxo-5,5',6,6',7,7',8,8',8a,9-décahydro-10aH,10a'H-2,2'-bixanthène-10a,10a'-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
[7,7'-Bi-1H-xanthene]-4a,4'a(2H,2'H)-dicarboxylic acid, 3,3',4,4',9,9a-hexahydro-1,4,4',8,8',9',9a-heptahydroxy-3,3'-dimethyl-1',9-dioxo-, dimethyl ester, (1S,3S,3'R,4S,4'S,4aS,4a'S,9aR)- [ACD/Index Name]
Dimethyl (5S,5'S,6S,6'R,8S,8aR,10aS,10a'S)-1,1',5,5',8,8a,9'-heptahydroxy-6,6'-dimethyl-8',9-dioxo-5,5',6,6',7,7',8,8',8a,9-decahydro-10aH,10a'H-2,2'-bixanthene-10a,10a'-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(5S,5'S,6S,6'R,8S,8aR,10aS,10a'S)-1,1',5,5',8,8a,9'-heptahydroxy-6,6'-dimethyl-8',9-dioxo-5,5',6,6',7,7',8,8',8a,9-decahydro-10aH,10a'H-2,2'-bixanthen-10a,10a'-dicarboxylat [German] [ACD/IUPAC Name]
(1S,3'R,4'S,4'aS)-1,2,2',3,3',4,4',9,9',9a-Decahydro-1,1',4α,4',8,8',9aα-heptahydroxy-3α,3
14153-18-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 867.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 279.4±27.8 °C
Index of Refraction: 1.726
Molar Refractivity: 153.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 26.17
ACD/KOC (pH 5.5): 140.83
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 247 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 103.2±5.0 dyne/cm
Molar Volume: 386.0±5.0 cm3

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