ChemSpider 2D Image | Dimethyl 2,2'-{sulfanediylbis[(1S,3S,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromene-4a,3-diyl]}diacetate | C34H34O14S

Dimethyl 2,2'-{sulfanediylbis[(1S,3S,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromene-4a,3-diyl]}diacetate

  • Molecular FormulaC34H34O14S
  • Average mass698.690 Da
  • Monoisotopic mass698.166931 Da
  • ChemSpider ID28284611

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Naphtho[2,3-c]pyran-3-acetic acid, 4a,4'a-thiobis[3,4,4a,5,10,10a-hexahydro-9,10a-dihydroxy-1-methyl-5,10-dioxo-, dimethyl ester, (1S,3S,10aR)- [ACD/Index Name]
2,2'-{Sulfanediylbis[(1S,3S,10aR)-9,10a-dihydroxy-1-méthyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromène-4a,3-diyl]}diacétate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2,2'-{sulfanediylbis[(1S,3S,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromene-4a,3-diyl]}diacetate [ACD/IUPAC Name]
Dimethyl-2,2'-{sulfandiylbis[(1S,3S,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromen-4a,3-diyl]}diacetat [German] [ACD/IUPAC Name]
(+)-be-52440a
BE-52440A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 908.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.3±3.0 kJ/mol
Flash Point: 502.9±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 166.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 134072.25
ACD/KOC (pH 5.5): 154753.34
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 2289.12
ACD/KOC (pH 7.4): 2642.22
Polar Surface Area: 246 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 86.0±5.0 dyne/cm
Molar Volume: 441.2±5.0 cm3

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