ChemSpider 2D Image | (1S,3aS,4S,6R)-4-Acetoxy-7-formyl-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-indene-1-carboxylic acid | C17H24O5

(1S,3aS,4S,6R)-4-Acetoxy-7-formyl-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-indene-1-carboxylic acid

  • Molecular FormulaC17H24O5
  • Average mass308.370 Da
  • Monoisotopic mass308.162384 Da
  • ChemSpider ID78440088

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3aS,4S,6R)-4-Acetoxy-7-formyl-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-1-carbonsäure [German] [ACD/IUPAC Name]
(1S,3aS,4S,6R)-4-Acetoxy-7-formyl-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-indene-1-carboxylic acid [ACD/IUPAC Name]
1H-Indene-1-carboxylic acid, 4-(acetyloxy)-7-formyl-2,3,3a,4,5,6-hexahydro-1,3,3,6-tetramethyl-, (1S,3aS,4S,6R)- [ACD/Index Name]
Acide (1S,3aS,4S,6R)-4-acétoxy-7-formyl-1,3,3,6-tétraméthyl-2,3,3a,4,5,6-hexahydro-1H-indène-1-carboxylique [French] [ACD/IUPAC Name]
Acetyl botryenaloate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 152.2±22.2 °C
Index of Refraction: 1.523
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 12.26
ACD/KOC (pH 5.5): 99.90
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 81 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 261.4±5.0 cm3

Click to predict properties on the Chemicalize site


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