ChemSpider 2D Image | (1R,2R,4R,6E,8S,9R)-9-Hydroxy-6-[hydroxy(phenyl)methylene]-1-methyl-4,8-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-3-buten-1-yl)-10-oxatricyclo[6.2.1.0~4,9~]undecane-5,7-dione | C33H42O5

(1R,2R,4R,6E,8S,9R)-9-Hydroxy-6-[hydroxy(phenyl)methylene]-1-methyl-4,8-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-3-buten-1-yl)-10-oxatricyclo[6.2.1.04,9]undecane-5,7-dione

  • Molecular FormulaC33H42O5
  • Average mass518.684 Da
  • Monoisotopic mass518.303223 Da
  • ChemSpider ID28646874

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,4R,6E,8S,9R)-9-Hydroxy-6-[hydroxy(phenyl)methylen]-1-methyl-4,8-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-3-buten-1-yl)-10-oxatricyclo[6.2.1.04,9]undecan-5,7-dion [German] [ACD/IUPAC Name]
(1R,2R,4R,6E,8S,9R)-9-Hydroxy-6-[hydroxy(phenyl)methylene]-1-methyl-4,8-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-3-buten-1-yl)-10-oxatricyclo[6.2.1.04,9]undecane-5,7-dione [ACD/IUPAC Name]
(1R,2R,4R,6E,8S,9R)-9-Hydroxy-6-[hydroxy(phényl)méthylène]-1-méthyl-4,8-bis(3-méthyl-2-butén-1-yl)-2-(3-méthyl-3-butén-1-yl)-10-oxatricyclo[6.2.1.04,9]undécane-5,7-dione [French] [ACD/IUPAC Name]
2,8-Methano-2H-1-benzopyran-5,7(3H,6H)-dione, tetrahydro-8a-hydroxy-6-(hydroxyphenylmethylene)-2-methyl-4a,8-bis(3-methyl-2-buten-1-yl)-3-(3-methyl-3-buten-1-yl)-, (2R,3R,4aR,6E,8S,8aR)- [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: 633.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 196.7±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 149.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 8642.34
ACD/KOC (pH 5.5): 11252.45
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 151.11
ACD/KOC (pH 7.4): 196.75
Polar Surface Area: 84 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 448.9±3.0 cm3

Click to predict properties on the Chemicalize site


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