ChemSpider 2D Image | Dimethyl (5S,5'S,6R,6'R)-1,1',5,5',9,9'-hexahydroxy-6,6'-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,6R,6'R)-1,1',5,5',9,9'-hexahydroxy-6,6'-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 ID58817085

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(5S,5'S,6R,6'R)-1,1',5,5',9,9'-Hexahydroxy-6,6'-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-3,3'-dimethyl-1,1'-dioxo-, dimethyl ester, (3R,3'R,4S,4'S)- [ACD/Index Name]
Dimethyl (5S,5'S,6R,6'R)-1,1',5,5',9,9'-hexahydroxy-6,6'-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,6R,6'R)-1,1',5,5',9,9'-hexahydroxy-6,6'-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]
10A,10'A-DIMETHYL (5S,5'S,6R,6'R,10AS,10'AS)-1,1',5,5',9,9'-HEXAHYDROXY-6,6'-DIMETHYL-8,8'-DIOXO-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10AH,10'AH-[2,2'-BIXANTHENE]-10A,10'A-DICARBOXYLATE
35287-72-0 [RN]
secalonic acid A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 860.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.0±3.0 kJ/mol
Flash Point: 278.5±27.8 °C
Index of Refraction: 1.726
Molar Refractivity: 151.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 21.26
ACD/KOC (pH 5.5): 108.57
ACD/LogD (pH 7.4): 0.39
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: 98.3±5.0 dyne/cm
Molar Volume: 380.8±5.0 cm3

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