ChemSpider 2D Image | Dimethyl (5S,5'S,10aS,10a'S)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-2,2'-bixanthene-10a,10a'-dicarboxylate | C32H30O14

Dimethyl (5S,5'S,10aS,10a'S)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-2,2'-bixanthene-10a,10a'-dicarboxylate

  • Molecular FormulaC32H30O14
  • Average mass638.572 Da
  • Monoisotopic mass638.163574 Da
  • ChemSpider ID8276168
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5S,5'S,10aS,10a'S)-1,1',5,5',9,9'-Hexahydroxy-3,3'-diméthyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-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'-tetrahydro-4,4',8,8',9,9'-hexahydroxy-6,6'-dimethyl-1,1'-dioxo-, dimethyl ester, (4S,4'S,4aS,4a'S)- [ACD/Index Name]
Dimethyl (5S,5'S,10aS,10a'S)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-2,2'-bixanthene-10a,10a'-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(5S,5'S,10aS,10a'S)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-2,2'-bixanthen-10a,10a'-dicarboxylat [German] [ACD/IUPAC Name]
685135-81-3 [RN]
rugulotrosin A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 834.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 269.7±27.8 °C
Index of Refraction: 1.731
Molar Refractivity: 151.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 24.17
ACD/KOC (pH 5.5): 119.02
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 100.7±5.0 dyne/cm
Molar Volume: 378.7±5.0 cm3

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