ChemSpider 2D Image | (3E,3aS,5R,6R,7S,8aS)-3a-Hydroxy-5-isobutyryl-6-methyl-7,8a-bis(3-methyl-2-buten-1-yl)-3-(3-methyl-2-buten-1-ylidene)-6-(4-methyl-3-penten-1-yl)hexahydro-1H-cyclohepta[c]furan-1,4(3H)-dione | C35H52O5

(3E,3aS,5R,6R,7S,8aS)-3a-Hydroxy-5-isobutyryl-6-methyl-7,8a-bis(3-methyl-2-buten-1-yl)-3-(3-methyl-2-buten-1-ylidene)-6-(4-methyl-3-penten-1-yl)hexahydro-1H-cyclohepta[c]furan-1,4(3H)-dione

  • Molecular FormulaC35H52O5
  • Average mass552.784 Da
  • Monoisotopic mass552.381470 Da
  • ChemSpider ID9332244

  • 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

(3E,3aS,5R,6R,7S,8aS)-3a-Hydroxy-5-isobutyryl-6-methyl-7,8a-bis(3-methyl-2-buten-1-yl)-3-(3-methyl-2-buten-1-yliden)-6-(4-methyl-3-penten-1-yl)hexahydro-1H-cyclohepta[c]furan-1,4(3H)-dion [German] [ACD/IUPAC Name]
(3E,3aS,5R,6R,7S,8aS)-3a-Hydroxy-5-isobutyryl-6-methyl-7,8a-bis(3-methyl-2-buten-1-yl)-3-(3-methyl-2-buten-1-ylidene)-6-(4-methyl-3-penten-1-yl)hexahydro-1H-cyclohepta[c]furan-1,4(3H)-dione [ACD/IUPAC Name]
(3E,3aS,5R,6R,7S,8aS)-3a-Hydroxy-5-isobutyryl-6-méthyl-7,8a-bis(3-méthyl-2-butén-1-yl)-3-(3-méthyl-2-butén-1-ylidène)-6-(4-méthyl-3-pentén-1-yl)hexahydro-1H-cyclohepta[c]furane-1,4(3H)-dione [French] [ACD/IUPAC Name]
(3E,3aS,5R,6R,7S,8aS)-3a-hydroxy-6-methyl-7,8a-bis(3-methylbut-2-en-1-yl)-3-(3-methylbut-2-en-1-ylidene)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)hexahydro-1H-cyclohepta[c]furan-1,4(3H)-dione
1H-Cyclohepta[c]furan-1,4(3H)-dione, hexahydro-3a-hydroxy-6-methyl-7,8a-bis(3-methyl-2-buten-1-yl)-3-(3-methyl-2-buten-1-ylidene)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (3E,3aS,5R,6R,7S ,8aS)- [ACD/Index Name]
1H-cyclohepta[c]furan-1,4(3H)-dione, hexahydro-3a-hydroxy-6-methyl-7,8a-bis(3-methyl-2-buten-1-yl)-3-(3-methyl-2-buten-1-ylidene)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (3E,3aS,5R,6R,7S,8aS)-
(3aS,5R,6R,8aS,E)-3a-hydroxy-5-isobutyryl-6-methyl-7,8a-bis(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-6-(4-methylpent-3-enyl)-hexahydro-5H-cyclohepta[c]furan-1,4-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL389301/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 657.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±6.0 kJ/mol
Flash Point: 196.6±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 164.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 11.50
ACD/LogD (pH 5.5): 9.84
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5360815.50
ACD/LogD (pH 7.4): 9.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5295593.50
Polar Surface Area: 81 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 530.2±3.0 cm3

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