ChemSpider 2D Image | (1R,3S,8R,10S)-6-(3,4-Dihydroxybenzoyl)-3-(2-hydroxy-2-propanyl)-8-(2-isopropenyl-5-methyl-5-hexen-1-yl)-11,11-dimethyl-10-(3-methyl-2-buten-1-yl)-4-oxatricyclo[6.3.1.0~1,5~]dodec-5-ene-7,12-dione | C38H50O7

(1R,3S,8R,10S)-6-(3,4-Dihydroxybenzoyl)-3-(2-hydroxy-2-propanyl)-8-(2-isopropenyl-5-methyl-5-hexen-1-yl)-11,11-dimethyl-10-(3-methyl-2-buten-1-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

  • Molecular FormulaC38H50O7
  • Average mass618.799 Da
  • Monoisotopic mass618.355652 Da
  • ChemSpider ID28514884

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,3S,8R,10S)-6-(3,4-Dihydroxybenzoyl)-3-(2-hydroxy-2-propanyl)-8-(2-isopropenyl-5-methyl-5-hexen-1-yl)-11,11-dimethyl-10-(3-methyl-2-buten-1-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-en-7,12-dion [German] [ACD/IUPAC Name]
(1R,3S,8R,10S)-6-(3,4-Dihydroxybenzoyl)-3-(2-hydroxy-2-propanyl)-8-(2-isopropenyl-5-methyl-5-hexen-1-yl)-11,11-dimethyl-10-(3-methyl-2-buten-1-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione [ACD/IUPAC Name]
(1R,3S,8R,10S)-6-(3,4-Dihydroxybenzoyl)-3-(2-hydroxy-2-propanyl)-8-(2-isopropényl-5-méthyl-5-hexén-1-yl)-11,11-diméthyl-10-(3-méthyl-2-butén-1-yl)-4-oxatricyclo[6.3.1.01,5]dodéc-5-ène-7,12-dione [French] [ACD/IUPAC Name]
8H-3a,7-Methanocycloocta[b]furan-8,10-dione, 9-(3,4-dihydroxybenzoyl)-2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-4,4-dimethyl-5-(3-methyl-2-buten-1-yl)-7-[5-methyl-2-(1-methylethenyl)-5-hexen-1 -yl]-, (2S,3aR,5S,7R)- [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: 746.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 225.7±26.4 °C
Index of Refraction: 1.582
Molar Refractivity: 173.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.88
ACD/LogD (pH 5.5): 8.00
ACD/BCF (pH 5.5): 710494.31
ACD/KOC (pH 5.5): 535749.69
ACD/LogD (pH 7.4): 7.76
ACD/BCF (pH 7.4): 410599.22
ACD/KOC (pH 7.4): 309613.19
Polar Surface Area: 121 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 520.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement