ChemSpider 2D Image | (1R,4S,7aR)-1-[(2R,3E,5S)-6-(Methoxymethoxy)-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-1H-inden-4-yl benzoate | C28H42O4

(1R,4S,7aR)-1-[(2R,3E,5S)-6-(Methoxymethoxy)-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-1H-inden-4-yl benzoate

  • Molecular FormulaC28H42O4
  • Average mass442.631 Da
  • Monoisotopic mass442.308319 Da
  • ChemSpider ID25084835

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,4S,7aR)-1-[(2R,3E,5S)-6-(Methoxymethoxy)-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-1H-inden-4-yl benzoate [ACD/IUPAC Name]
(1R,4S,7aR)-1-[(2R,3E,5S)-6-(Methoxymethoxy)-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-1H-inden-4-yl-benzoat [German] [ACD/IUPAC Name]
1H-Inden-4-ol, octahydro-1-[(1R,2E,4S)-5-(methoxymethoxy)-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-, benzoate, (1R,4S,7aR)- [ACD/Index Name]
Benzoate de (1R,4S,7aR)-1-[(2R,3E,5S)-6-(méthoxyméthoxy)-5,6-diméthyl-3-heptén-2-yl]-7a-méthyloctahydro-1H-indén-4-yle [French] [ACD/IUPAC Name]
(1R,4S,7aR)-1-[(2R,3E,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-yl benzoate
1314402-77-1 [RN]
Benzoic acid 1-(5-methoxymethoxy-1,4,5-trimethyl-hex-2-enyl)-7a-methyl-octahydro-inden-4-yl ester
Benzoic acid 1R-(5-methoxymethoxy-1R,4S,5-trimethyl-hex-2-enyl)-7R-methyl-octahydro-inden-4S-yl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 501.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 209.7±24.6 °C
Index of Refraction: 1.525
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.92
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 135939.33
ACD/KOC (pH 5.5): 164446.95
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 135939.33
ACD/KOC (pH 7.4): 164446.95
Polar Surface Area: 45 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 423.5±5.0 cm3

Click to predict properties on the Chemicalize site


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