ChemSpider 2D Image | (1S,3S,8R,9R,10S)-8-Benzoyl-6-{[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyltetrahydro-2-furanyl]methyl}-3-(2-hydroxy-2-propanyl)-9-methyl-10-(3-methyl-2-buten-1-yl)-9-(4-methyl-3-penten-1-yl)-4-oxat ricyclo[6.3.1.0~1,5~]dodec-5-ene-7,12-dione | C43H60O7

(1S,3S,8R,9R,10S)-8-Benzoyl-6-{[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyltetrahydro-2-furanyl]methyl}-3-(2-hydroxy-2-propanyl)-9-methyl-10-(3-methyl-2-buten-1-yl)-9-(4-methyl-3-penten-1-yl)-4-oxat ricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

  • Molecular FormulaC43H60O7
  • Average mass688.932 Da
  • Monoisotopic mass688.433899 Da
  • ChemSpider ID30818460

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3S,8R,9R,10S)-8-Benzoyl-6-{[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyltetrahydro-2-furanyl]methyl}-3-(2-hydroxy-2-propanyl)-9-methyl-10-(3-methyl-2-buten-1-yl)-9-(4-methyl-3-penten-1-yl)-4-oxat ;ricyclo[6.3.1.01,5]dodec-5-en-7,12-dion [German] [ACD/IUPAC Name]
(1S,3S,8R,9R,10S)-8-Benzoyl-6-{[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyltetrahydro-2-furanyl]methyl}-3-(2-hydroxy-2-propanyl)-9-methyl-10-(3-methyl-2-buten-1-yl)-9-(4-methyl-3-penten-1-yl)-4-oxat ;ricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione [ACD/IUPAC Name]
(1S,3S,8R,9R,10S)-8-Benzoyl-6-{[(2S,4R)-4-(hydroxyméthyl)-3,3,5,5-tétraméthyltétrahydro-2-furanyl]méthyl}-3-(2-hydroxy-2-propanyl)-9-méthyl-10-(3-méthyl-2-butén-1-yl)-9-(4-méthyl-3-pentén-1-yl)-4-oxat ;ricyclo[6.3.1.01,5]dodéc-5-ène-7,12-dione [French] [ACD/IUPAC Name]
8H-3a,7-Methanocycloocta[b]furan-8,10-dione, 7-benzoyl-2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6-methyl-5-(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)-9-[[(2S,4R)-tetrahydro-4-(hydroxy methyl)-3,3,5,5-tetramethyl-2-furanyl]methyl]-, (2S,3aS,5S,6R,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: 764.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.8±3.0 kJ/mol
Flash Point: 222.0±26.4 °C
Index of Refraction: 1.571
Molar Refractivity: 195.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.28
ACD/LogD (pH 5.5): 8.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1395666.25
ACD/LogD (pH 7.4): 8.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1395666.25
Polar Surface Area: 110 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 595.7±5.0 cm3

Click to predict properties on the Chemicalize site


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