ChemSpider 2D Image | (1R,2S,3R,4Z,6E,10E,14S)-2-Hydroxy-4-isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl acetate | C22H34O4

(1R,2S,3R,4Z,6E,10E,14S)-2-Hydroxy-4-isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl acetate

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID23326425

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3R,4Z,6E,10E,14S)-2-Hydroxy-4-isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl acetate [ACD/IUPAC Name]
(1R,2S,3R,4Z,6E,10E,14S)-2-Hydroxy-4-isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl-acetat [German] [ACD/IUPAC Name]
15-Oxabicyclo[12.1.0]pentadeca-4,6,10-triene-2,3-diol, 1,7,11-trimethyl-4-(1-methylethyl)-, 3-acetate, (1R,2S,3R,4Z,6E,10E,14S)- [ACD/Index Name]
Acétate de (1R,2S,3R,4Z,6E,10E,14S)-2-hydroxy-4-isopropyl-1,7,11-triméthyl-15-oxabicyclo[12.1.0]pentadéca-4,6,10-trién-3-yle [French] [ACD/IUPAC Name]
(1R,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-(propan-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl acetate
(1Z,3E,7E,11S,12R,13S,14R)-14-acetoxy-11,12-epoxy cembra-1,3,7-trien-13-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486586/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.8±6.0 kJ/mol
Flash Point: 151.2±22.2 °C
Index of Refraction: 1.521
Molar Refractivity: 103.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6310.24
ACD/KOC (pH 5.5): 18266.88
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6310.23
ACD/KOC (pH 7.4): 18266.86
Polar Surface Area: 59 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 341.3±5.0 cm3

Click to predict properties on the Chemicalize site


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