ChemSpider 2D Image | 1-{(1S,2S)-2-[(1S,9R)-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}-3-[(2S)-6-methoxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]acetone | C34H44O7

1-{(1S,2S)-2-[(1S,9R)-3,5-Dihydroxy-11,11-dimethyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-9-yl]-1,2-dimethylcyclopentyl}-3-[(2S)-6-methoxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]acetone

  • Molecular FormulaC34H44O7
  • Average mass564.709 Da
  • Monoisotopic mass564.308716 Da
  • ChemSpider ID35517163

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-{(1S,2S)-2-[(1S,9R)-3,5-Dihydroxy-11,11-dimethyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-9-yl]-1,2-dimethylcyclopentyl}-3-[(2S)-6-methoxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]aceton [German] [ACD/IUPAC Name]
1-{(1S,2S)-2-[(1S,9R)-3,5-Dihydroxy-11,11-dimethyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-9-yl]-1,2-dimethylcyclopentyl}-3-[(2S)-6-methoxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]acetone [ACD/IUPAC Name]
1-{(1S,2S)-2-[(1S,9R)-3,5-Dihydroxy-11,11-diméthyl-8,10-dioxatricyclo[7.2.1.02,7]dodéca-2,4,6-trién-9-yl]-1,2-diméthylcyclopentyl}-3-[(2S)-6-méthoxy-2,8-diméthyl-3,4-dihydro-2H-chromén-2-yl]acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-[(1S,2S)-2-[(2R,5S)-4,5-dihydro-6,8-dihydroxy-4,4-dimethyl-2,5-methano-1,3-benzodioxepin-2-yl]-1,2-dimethylcyclopentyl]-3-[(2S)-3,4-dihydro-6-methoxy-2,8-dimethyl-2H-1-benzopyran-2-yl]- [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: 680.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 212.3±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 155.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 54371.77
ACD/KOC (pH 5.5): 85336.29
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 53420.61
ACD/KOC (pH 7.4): 83843.44
Polar Surface Area: 94 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 477.3±3.0 cm3

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