ChemSpider 2D Image | (1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(2S)-2-isopropenyl-5-methyl-4-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione | C38H50O6

(1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(2S)-2-isopropenyl-5-methyl-4-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

  • Molecular FormulaC38H50O6
  • Average mass602.800 Da
  • Monoisotopic mass602.360718 Da
  • ChemSpider ID64854663

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(2S)-2-isopropenyl-5-methyl-4-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(2S)-2-isopropenyl-5-methyl-4-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(2S)-2-isopropényl-5-méthyl-4-hexén-1-yl]-8,8-diméthyl-1,7-bis(3-méthyl-2-butén-1-yl)bicyclo[3.3.1]non-3-ène-2,9-dione [French] [ACD/IUPAC Name]
78824-30-3 [RN]
Bicyclo[3.3.1]non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-5-[(2S)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-, (1S,5S,7R)- [ACD/Index Name]

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

TR1VR1V71B [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 710.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 397.6±29.4 °C
Index of Refraction: 1.563
Molar Refractivity: 175.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 11.26
ACD/LogD (pH 5.5): 8.49
ACD/BCF (pH 5.5): 942274.31
ACD/KOC (pH 5.5): 332006.28
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 9538.32
ACD/KOC (pH 7.4): 3360.78
Polar Surface Area: 112 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 541.1±3.0 cm3

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