ChemSpider 2D Image | 1-[(3S,4aS,6R)-8-Benzoyl-2,2,7,7-tetramethyl-3,6-bis(3-methyl-2-buten-1-yl)-3,4,6,7-tetrahydro-2H-chromen-4a(5H)-yl]-5-methyl-4-hexen-1-one | C37H52O3

1-[(3S,4aS,6R)-8-Benzoyl-2,2,7,7-tetramethyl-3,6-bis(3-methyl-2-buten-1-yl)-3,4,6,7-tetrahydro-2H-chromen-4a(5H)-yl]-5-methyl-4-hexen-1-one

  • Molecular FormulaC37H52O3
  • Average mass544.807 Da
  • Monoisotopic mass544.391663 Da
  • ChemSpider ID113386080

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(3S,4aS,6R)-8-Benzoyl-2,2,7,7-tetramethyl-3,6-bis(3-methyl-2-buten-1-yl)-3,4,6,7-tetrahydro-2H-chromen-4a(5H)-yl]-5-methyl-4-hexen-1-on [German] [ACD/IUPAC Name]
1-[(3S,4aS,6R)-8-Benzoyl-2,2,7,7-tetramethyl-3,6-bis(3-methyl-2-buten-1-yl)-3,4,6,7-tetrahydro-2H-chromen-4a(5H)-yl]-5-methyl-4-hexen-1-one [ACD/IUPAC Name]
1-[(3S,4aS,6R)-8-Benzoyl-2,2,7,7-tétraméthyl-3,6-bis(3-méthyl-2-butén-1-yl)-3,4,6,7-tétrahydro-2H-chromén-4a(5H)-yl]-5-méthyl-4-hexén-1-one [French] [ACD/IUPAC Name]
4-Hexen-1-one, 1-[(3S,4aS,6R)-8-benzoyl-3,4,6,7-tetrahydro-2,2,7,7-tetramethyl-3,6-bis(3-methyl-2-buten-1-yl)-2H-1-benzopyran-4a(5H)-yl]-5-methyl- [ACD/Index Name]
Norgarmultinone B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 610.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 249.0±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 166.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 12.22
ACD/LogD (pH 5.5): 10.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 43 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 530.9±5.0 cm3

Click to predict properties on the Chemicalize site


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