ChemSpider 2D Image | Dimethyl (1S,1'S,3'R,4S,12R,12aS)-1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1,3',4',5,9,10,11,12-octahydro-1'H,12aH-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate | C32H30O13

Dimethyl (1S,1'S,3'R,4S,12R,12aS)-1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1,3',4',5,9,10,11,12-octahydro-1'H,12aH-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate

  • Molecular FormulaC32H30O13
  • Average mass622.573 Da
  • Monoisotopic mass622.168640 Da
  • ChemSpider ID78442182

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Dimethyl (1S,1'S,3'R,4S,12R,12aS)-1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1,3',4',5,9,10,11,12-octahydro-1'H,12aH-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate [ACD/IUPAC Name]
Spiro[cyclohepta[c]xanthene-4(12aH),2'(1'H)-naphthalene]-1,12a-dicarboxylic acid, 1,3',4',5,9,10,11,12-octahydro-1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-, dimethyl ester, (1S,1'S,3'R,4S,12R,1 2aS)- [ACD/Index Name]
Spiroxanthoquinodin B

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

Density: 1.7±0.1 g/cm3
Boiling Point: 873.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.0±3.0 kJ/mol
Flash Point: 284.2±27.8 °C
Index of Refraction: 1.733
Molar Refractivity: 150.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 10.20
ACD/KOC (pH 5.5): 76.46
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 99.8±5.0 dyne/cm
Molar Volume: 374.7±5.0 cm3

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