ChemSpider 2D Image | (1S,3R,6S,8S)-1,6,9-Trihydroxy-3-(2-hydroxy-2-propanyl)-10-isobutyryl-5,5-dimethyl-8-(3-methyl-2-buten-1-yl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione | C25H38O8

(1S,3R,6S,8S)-1,6,9-Trihydroxy-3-(2-hydroxy-2-propanyl)-10-isobutyryl-5,5-dimethyl-8-(3-methyl-2-buten-1-yl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione

  • Molecular FormulaC25H38O8
  • Average mass466.564 Da
  • Monoisotopic mass466.256653 Da
  • ChemSpider ID23314712

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
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(1S,3R,6S,8S)-1,6,9-Trihydroxy-3-(2-hydroxy-2-propanyl)-10-isobutyryl-5,5-dimethyl-8-(3-methyl-2-buten-1-yl)-4-oxabicyclo[6.3.1]dodec-9-en-11,12-dion [German] [ACD/IUPAC Name]
(1S,3R,6S,8S)-1,6,9-Trihydroxy-3-(2-hydroxy-2-propanyl)-10-isobutyryl-5,5-dimethyl-8-(3-methyl-2-buten-1-yl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione [ACD/IUPAC Name]
(1S,3R,6S,8S)-1,6,9-Trihydroxy-3-(2-hydroxy-2-propanyl)-10-isobutyryl-5,5-diméthyl-8-(3-méthyl-2-butén-1-yl)-4-oxabicyclo[6.3.1]dodéc-9-ène-11,12-dione [French] [ACD/IUPAC Name]
(1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-en-1-yl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione
4-Oxabicyclo[6.3.1]dodec-9-ene-11,12-dione, 1,6,9-trihydroxy-3-(1-hydroxy-1-methylethyl)-5,5-dimethyl-8-(3-methyl-2-buten-1-yl)-10-(2-methyl-1-oxopropyl)-, (1S,3R,6S,8S)- [ACD/Index Name]
garcinielliptone HF

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

Density: 1.2±0.1 g/cm3
Boiling Point: 646.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±6.0 kJ/mol
Flash Point: 212.1±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 14.57
ACD/KOC (pH 5.5): 108.56
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.98
Polar Surface Area: 141 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 378.5±3.0 cm3

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