ChemSpider 2D Image | (4E)-1-{(1S,2S)-2-[(1R,9S)-3,5-Dihydroxy-11,11-dimethyl-8,10-dioxatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-trien-9-yl]-1,2-dimethylcyclopentyl}-6-(2-hydroxy-5-methoxy-3-methylphenyl)-4-methyl-4-hexen-2-one | C34H44O7

(4E)-1-{(1S,2S)-2-[(1R,9S)-3,5-Dihydroxy-11,11-dimethyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-9-yl]-1,2-dimethylcyclopentyl}-6-(2-hydroxy-5-methoxy-3-methylphenyl)-4-methyl-4-hexen-2-one

  • Molecular FormulaC34H44O7
  • Average mass564.709 Da
  • Monoisotopic mass564.308716 Da
  • ChemSpider ID35517159

  • 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

(4E)-1-{(1S,2S)-2-[(1R,9S)-3,5-Dihydroxy-11,11-dimethyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-9-yl]-1,2-dimethylcyclopentyl}-6-(2-hydroxy-5-methoxy-3-methylphenyl)-4-methyl-4-hexen-2-on [German] [ACD/IUPAC Name]
(4E)-1-{(1S,2S)-2-[(1R,9S)-3,5-Dihydroxy-11,11-dimethyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-9-yl]-1,2-dimethylcyclopentyl}-6-(2-hydroxy-5-methoxy-3-methylphenyl)-4-methyl-4-hexen-2-one [ACD/IUPAC Name]
(4E)-1-{(1S,2S)-2-[(1R,9S)-3,5-Dihydroxy-11,11-diméthyl-8,10-dioxatricyclo[7.2.1.02,7]dodéca-2,4,6-trién-9-yl]-1,2-diméthylcyclopentyl}-6-(2-hydroxy-5-méthoxy-3-méthylphényl)-4-méthyl-4-hexén-2-one [French] [ACD/IUPAC Name]
4-Hexen-2-one, 1-[(1S,2S)-2-[(2S,5R)-4,5-dihydro-6,8-dihydroxy-4,4-dimethyl-2,5-methano-1,3-benzodioxepin-2-yl]-1,2-dimethylcyclopentyl]-6-(2-hydroxy-5-methoxy-3-methylphenyl)-4-methyl-, (4E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 730.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 229.7±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 157.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31142.01
ACD/KOC (pH 5.5): 57265.50
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30586.91
ACD/KOC (pH 7.4): 56244.75
Polar Surface Area: 105 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 474.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement