Found 24 results

Search term: MF = 'C_{34}H_{46}O_{15}'
ChemSpider 2D Image | gemmacolide BC | C34H46O15

gemmacolide BC

  • Molecular FormulaC34H46O15
  • Average mass694.720 Da
  • Monoisotopic mass694.283691 Da
  • ChemSpider ID60596833

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3aS,4E,6Z,8S,8aS,9R,10R,11R,12R,12aS,13S,13aS)-8,10,11,13-Tetraacetoxy-13a-hydroxy-5-(methoxymethyl)-1,8a-dimethyl-2-oxo-1,3a,8,8a,9,10,11,12a,13,13a-decahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]f uran-12,2'-oxiran]-9-yl 3-methylbutanoate [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1R,3aS,4E,6Z,8S,8aS,9R,10R,11R,12R,12aS,13S,13aS)-8,10,11,13-tetrakis(acetyloxy)-1,3a,8,8a,9,10,11,12a,13,13a-decahydro-13a-hydroxy-5-(methoxymethyl)-1,8a-dimethyl-2-oxospir o[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxiran]-9-yl ester [ACD/Index Name]
gemmacolide BC

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.6±6.0 kJ/mol
Flash Point: 207.5±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 166.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.81
ACD/KOC (pH 5.5): 346.65
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.81
ACD/KOC (pH 7.4): 346.61
Polar Surface Area: 200 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 527.0±5.0 cm3

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