ChemSpider 2D Image | (1S)-6,11,12-Trihydroxy-3-(hydroxymethyl)-5,13-dimethoxy-1,9-dimethyl-8,17-dioxatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaen-16-one | C20H20O9

(1S)-6,11,12-Trihydroxy-3-(hydroxymethyl)-5,13-dimethoxy-1,9-dimethyl-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-one

  • Molecular FormulaC20H20O9
  • Average mass404.367 Da
  • Monoisotopic mass404.110718 Da
  • ChemSpider ID28285362

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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(1S)-6,11,12-Trihydroxy-3-(hydroxymethyl)-5,13-dimethoxy-1,9-dimethyl-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-on [German] [ACD/IUPAC Name]
(1S)-6,11,12-Trihydroxy-3-(hydroxymethyl)-5,13-dimethoxy-1,9-dimethyl-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-one [ACD/IUPAC Name]
(1S)-6,11,12-Trihydroxy-3-(hydroxyméthyl)-5,13-diméthoxy-1,9-diméthyl-8,17-dioxatétracyclo[7.7.1.02,7.010,15]heptadéca-2,4,6,10,12,14-hexaén-16-one [French] [ACD/IUPAC Name]
6,12-Epoxy-6H-dibenz[b,f]oxocin-11(12H)-one, 4,7,8-trihydroxy-1-(hydroxymethyl)-3,9-dimethoxy-6,12-dimethyl-, (12S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 704.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 253.2±26.4 °C
Index of Refraction: 1.669
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.73
ACD/KOC (pH 5.5): 189.05
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 64.92
Polar Surface Area: 135 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 265.5±3.0 cm3

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