ChemSpider 2D Image | 3-[(1S,3S,8S,10S)-3-(2-Hydroxy-2-propanyl)-9,9-dimethyl-8-(2-methylbutanoyl)-10-(3-methyl-2-buten-1-yl)-7,12-dioxo-4-oxatricyclo[6.3.1.0~1,5~]dodec-5-en-6-yl]hexanoic acid | C32H48O7

3-[(1S,3S,8S,10S)-3-(2-Hydroxy-2-propanyl)-9,9-dimethyl-8-(2-methylbutanoyl)-10-(3-methyl-2-buten-1-yl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodec-5-en-6-yl]hexanoic acid

  • Molecular FormulaC32H48O7
  • Average mass544.719 Da
  • Monoisotopic mass544.340027 Da
  • ChemSpider ID9679675
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

3-[(1S,3S,8S,10S)-3-(2-Hydroxy-2-propanyl)-9,9-dimethyl-8-(2-methylbutanoyl)-10-(3-methyl-2-buten-1-yl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodec-5-en-6-yl]hexanoic acid [ACD/IUPAC Name]
3-[(1S,3S,8S,10S)-3-(2-Hydroxy-2-propanyl)-9,9-dimethyl-8-(2-methylbutanoyl)-10-(3-methyl-2-buten-1-yl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodec-5-en-6-yl]hexansäure [German] [ACD/IUPAC Name]
4H-3a,7-Methanocycloocta[b]furan-9-propanoic acid, 2,3,5,6,7,8-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-5-(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxobutyl)-8,10-dioxo-β-propyl-, (2S,3aS,5S, 7S)- [ACD/Index Name]
Acide 3-[(1S,3S,8S,10S)-3-(2-hydroxy-2-propanyl)-9,9-diméthyl-8-(2-méthylbutanoyl)-10-(3-méthyl-2-butén-1-yl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodéc-5-én-6-yl]hexanoïque [French] [ACD/IUPAC Name]
SUNDAICUMONE B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 677.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 209.9±25.0 °C
Index of Refraction: 1.540
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 2663.53
ACD/KOC (pH 5.5): 4560.06
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 42.91
ACD/KOC (pH 7.4): 73.46
Polar Surface Area: 118 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 473.2±5.0 cm3

Click to predict properties on the Chemicalize site






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