ChemSpider 2D Image | (1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,8,13-Triacetoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0~1,12~.0~5,7~]hexadec-10-en-9-yl 2-methylbutanoate | C31H44O10

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,8,13-Triacetoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl 2-methylbutanoate

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID9016215

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,8,13-Triacetoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl 2-methylbutanoate [ACD/IUPAC Name]
(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,8,13-Triacetoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,8,13-triacétoxy-3,6,6,10,14-pentaméthyl-2-oxo-16-oxatétracyclo[10.3.1.01,12.05,7]hexadéc-10-én-9-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1aR,2R,3R,4aR,6R,7S,7aS,8E,10R,11S,11aS)-2,7,11-tris(acetyloxy)-1,1a,2,3,4,6,7,10,11,11a-decahydro-1,1,3,6,9-pentamethyl-4-oxo-4a,7a-epoxy-5H-cyclopenta[a]cyclopropa[f]cyclo undecen-10-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 255.9±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 146.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3830.18
ACD/KOC (pH 5.5): 12777.97
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3830.18
ACD/KOC (pH 7.4): 12777.97
Polar Surface Area: 135 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 474.0±5.0 cm3

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