ChemSpider 2D Image | Dimethyl (1'S,2R,3'R,6S,9S)-1',3',5,5'-tetrahydroxy-7'-methyl-4,4'-dioxo-2-[(2S)-5-oxotetrahydro-2-furanyl]-3,3',4,4',6,10-hexahydro-1'H,2H-spiro[cyclohepta[g]chromene-9,2'-naphthalene]-2,6-dicarboxyl ate | C32H30O13

Dimethyl (1'S,2R,3'R,6S,9S)-1',3',5,5'-tetrahydroxy-7'-methyl-4,4'-dioxo-2-[(2S)-5-oxotetrahydro-2-furanyl]-3,3',4,4',6,10-hexahydro-1'H,2H-spiro[cyclohepta[g]chromene-9,2'-naphthalene]-2,6-dicarboxyl ate

  • Molecular FormulaC32H30O13
  • Average mass622.573 Da
  • Monoisotopic mass622.168640 Da
  • ChemSpider ID78442181

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Dimethyl (1'S,2R,3'R,6S,9S)-1',3',5,5'-tetrahydroxy-7'-methyl-4,4'-dioxo-2-[(2S)-5-oxotetrahydro-2-furanyl]-3,3',4,4',6,10-hexahydro-1'H,2H-spiro[cyclohepta[g]chromene-9,2'-naphthalene]-2,6-dicarboxyl ate [ACD/IUPAC Name]
Spiro[cyclohepta[4,5]benzo[1,2-b]pyran-9(2H),2'(1'H)-naphthalene]-2,6-dicarboxylic acid, 3,3',4,4',6,10-hexahydro-1',3',5,5'-tetrahydroxy-7'-methyl-4,4'-dioxo-2-[(2S)-tetrahydro-5-oxo-2-furanyl]-, dim ethyl ester, (1'S,2R,3'R,6S,9S)- [ACD/Index Name]
Spiroxanthoquinodin A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 846.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.9±3.0 kJ/mol
Flash Point: 274.8±27.8 °C
Index of Refraction: 1.692
Molar Refractivity: 149.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 67.88
ACD/KOC (pH 5.5): 707.41
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 18.25
ACD/KOC (pH 7.4): 190.22
Polar Surface Area: 203 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 88.4±5.0 dyne/cm
Molar Volume: 390.0±5.0 cm3

Click to predict properties on the Chemicalize site


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