ChemSpider 2D Image | Methyl (2R,3S,3aS,4S,5R,7S,7aR)-2-acetoxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyloctahydro-1H-indene-4-carboxylate | C18H30O7

Methyl (2R,3S,3aS,4S,5R,7S,7aR)-2-acetoxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyloctahydro-1H-indene-4-carboxylate

  • Molecular FormulaC18H30O7
  • Average mass358.427 Da
  • Monoisotopic mass358.199158 Da
  • ChemSpider ID78441262

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3S,3aS,4S,5R,7S,7aR)-2-Acétoxy-3a,7-dihydroxy-3-(hydroxyméthyl)-1,1,3,5-tétraméthyloctahydro-1H-indène-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indene-4-carboxylic acid, 2-(acetyloxy)octahydro-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-, methyl ester, (2R,3S,3aS,4S,5R,7S,7aR)- [ACD/Index Name]
Methyl (2R,3S,3aS,4S,5R,7S,7aR)-2-acetoxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyloctahydro-1H-indene-4-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3S,3aS,4S,5R,7S,7aR)-2-acetoxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyloctahydro-1H-inden-4-carboxylat [German] [ACD/IUPAC Name]
methyl 7α-acetoxydeacetylbotryoloate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 455.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±6.0 kJ/mol
Flash Point: 153.4±22.2 °C
Index of Refraction: 1.530
Molar Refractivity: 89.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.77
ACD/KOC (pH 5.5): 151.01
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.77
ACD/KOC (pH 7.4): 151.01
Polar Surface Area: 113 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 290.0±5.0 cm3

Click to predict properties on the Chemicalize site


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