ChemSpider 2D Image | (1S,4R,8S,10R)-8-(3,4-Dihydroxybenzoyl)-4-(2-hydroxy-2-propanyl)-10-(2-isopropenyl-5-methyl-5-hexen-1-yl)-9,9-dimethyl-1-(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.0~2,6~]dodec-2(6)-ene-7,12-dione | C38H50O7

(1S,4R,8S,10R)-8-(3,4-Dihydroxybenzoyl)-4-(2-hydroxy-2-propanyl)-10-(2-isopropenyl-5-methyl-5-hexen-1-yl)-9,9-dimethyl-1-(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

  • Molecular FormulaC38H50O7
  • Average mass618.799 Da
  • Monoisotopic mass618.355652 Da
  • ChemSpider ID9810579

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S,4R,8S,10R)-8-(3,4-Dihydroxybenzoyl)-4-(2-hydroxy-2-propanyl)-10-(2-isopropenyl-5-methyl-5-hexen-1-yl)-9,9-dimethyl-1-(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7,12-dion [German] [ACD/IUPAC Name]
(1S,4R,8S,10R)-8-(3,4-Dihydroxybenzoyl)-4-(2-hydroxy-2-propanyl)-10-(2-isopropenyl-5-methyl-5-hexen-1-yl)-9,9-dimethyl-1-(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione [ACD/IUPAC Name]
(1S,4R,8S,10R)-8-(3,4-Dihydroxybenzoyl)-4-(2-hydroxy-2-propanyl)-10-(2-isopropényl-5-méthyl-5-hexén-1-yl)-9,9-diméthyl-1-(3-méthyl-2-butén-1-yl)-3-oxatricyclo[6.3.1.02,6]dodéc-2(6)-ène-7,12-dione [French] [ACD/IUPAC Name]
5,9-Methanocycloocta[b]furan-4,10(2H)-dione, 5-(3,4-dihydroxybenzoyl)-3,5,6,7,8,9-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-9-(3-methyl-2-buten-1-yl)-7-[5-methyl-2-(1-methylethenyl)-5-hexen-1 -yl]-, (2R,5S,7R,9S)- [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: 752.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 227.8±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: 9.82
ACD/LogD (pH 5.5): 8.84
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1488726.25
ACD/LogD (pH 7.4): 8.14
ACD/BCF (pH 7.4): 603655.81
ACD/KOC (pH 7.4): 298217.81
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

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