ChemSpider 2D Image | (1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,12,13-Trihydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.0~2,7~]pentadec-9-yl acetate | C22H36O6

(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,12,13-Trihydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl acetate

  • Molecular FormulaC22H36O6
  • Average mass396.518 Da
  • Monoisotopic mass396.251190 Da
  • ChemSpider ID30771255

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,12,13-Trihydroxy-6-isopropyl-9,13-dimethyl-3-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl-acetat [German] [ACD/IUPAC Name]
(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,12,13-Trihydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl acetate [ACD/IUPAC Name]
5,12-Epoxybenzocyclodecene-2,6,9,10-tetrol, tetradecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-, 6-acetate, (2S,4R,4aR,5R,6R,9S,10S,12R,12aR)- [ACD/Index Name]
Acétate de (1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,12,13-trihydroxy-6-isopropyl-9,13-diméthyl-3-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
klymollin R
krempfielin L

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.1±6.0 kJ/mol
Flash Point: 168.7±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.90
ACD/KOC (pH 5.5): 705.07
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.90
ACD/KOC (pH 7.4): 705.07
Polar Surface Area: 96 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 335.5±5.0 cm3

Click to predict properties on the Chemicalize site


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