ChemSpider 2D Image | (2S,3'S)-3,3',4,9,10'-Pentahydroxy-4',7-dimethoxy-7'-methyl-6,6',7,7'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]chromene]-5,8,9'(4'H)-trione | C26H24O13

(2S,3'S)-3,3',4,9,10'-Pentahydroxy-4',7-dimethoxy-7'-methyl-6,6',7,7'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]chromene]-5,8,9'(4'H)-trione

  • Molecular FormulaC26H24O13
  • Average mass544.461 Da
  • Monoisotopic mass544.121704 Da
  • ChemSpider ID8384727

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(2S,3'S)-3,3',4,9,10'-Pentahydroxy-4',7-dimethoxy-7'-methyl-6,6',7,7'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]chromene]-5,8,9'(4'H)-trione [ACD/IUPAC Name]
Spiro[benzo[1,2-b:5,4-c']dipyran-2(9H),2'(3'H)-naphtho[2,3-b]furan]-5',8',9-trione, 3,4,6,6',7,7'-hexahydro-3,3',4',9',10-pentahydroxy-4,7'-dimethoxy-7-methyl-, (2S,3S)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 889.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 302.9±27.8 °C
Index of Refraction: 1.740
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 92.48
ACD/KOC (pH 5.5): 853.27
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 6.65
ACD/KOC (pH 7.4): 61.37
Polar Surface Area: 199 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 106.1±5.0 dyne/cm
Molar Volume: 309.3±5.0 cm3

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