ChemSpider 2D Image | Methyl (3R,3aS,4S,5R,7S,7aR)-7-acetoxy-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyloctahydro-1H-indene-4-carboxylate | C18H30O6

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

  • Molecular FormulaC18H30O6
  • Average mass342.427 Da
  • Monoisotopic mass342.204254 Da
  • ChemSpider ID24701417

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,3aS,4S,5R,7S,7aR)-7-Acétoxy-3a-hydroxy-3-(hydroxyméthyl)-1,1,3,5-tétraméthyloctahydro-1H-indène-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indene-4-carboxylic acid, 7-(acetyloxy)octahydro-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-, methyl ester, (3R,3aS,4S,5R,7S,7aR)- [ACD/Index Name]
Methyl (3R,3aS,4S,5R,7S,7aR)-7-acetoxy-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyloctahydro-1H-indene-4-carboxylate [ACD/IUPAC Name]
Methyl-(3R,3aS,4S,5R,7S,7aR)-7-acetoxy-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyloctahydro-1H-inden-4-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480865/
methyl botryolate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±6.0 kJ/mol
Flash Point: 138.1±22.2 °C
Index of Refraction: 1.515
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.14
ACD/KOC (pH 5.5): 388.92
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.14
ACD/KOC (pH 7.4): 388.92
Polar Surface Area: 93 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 292.0±5.0 cm3

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