ChemSpider 2D Image | Cleistanthin B | C27H26O12

Cleistanthin B

  • Molecular FormulaC27H26O12
  • Average mass542.488 Da
  • Monoisotopic mass542.142456 Da
  • ChemSpider ID106688

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Cleistanthin B
30021-77-3 [RN]
9-(1,3-Benzodioxol-5-yl)-4-(β-D-glucopyranosyloxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl β-D-glucopyranoside [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-(β-D-glucopyranosyloxy)-6,7-dimethoxy-
Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-(β-D-glucopyranosyloxy)-6,7-dimethoxy- [ACD/Index Name]
β-D-Glucopyranoside de 9-(1,3-benzodioxol-5-yl)-6,7-diméthoxy-1-oxo-1,3-dihydronaphto[2,3-c]furan-4-yle [French] [ACD/IUPAC Name]
4-O-(β-D-glucopyranosyl)diphyllin
9-(1,3-benzodioxol-5-yl)-4-(β-D-glucopyranosyloxy)-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one
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  • Miscellaneous

    • Chemical Class:

      A member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-<element>O</element>-methyl-<stereo>D</stereo>-xylopyranosyl group is replaced by a <stereo>beta</stereo>-<stereo>D</s tereo>-glucopyranosyl group. ChEBI CHEBI:84407
      A member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a beta-D-glucopyranosyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84407, CHEBI:84407

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

Density: 1.5±0.1 g/cm3
Boiling Point: 859.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.8±3.0 kJ/mol
Flash Point: 291.0±27.8 °C
Index of Refraction: 1.682
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.88
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.88
Polar Surface Area: 163 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 351.7±3.0 cm3

Click to predict properties on the Chemicalize site


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