ChemSpider 2D Image | (1S,2S,5S,6S,7R,8S,9S,12R)-5-Acetoxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-{[(2Z)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate | C33H38O9

(1S,2S,5S,6S,7R,8S,9S,12R)-5-Acetoxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-{[(2Z)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate

  • Molecular FormulaC33H38O9
  • Average mass578.649 Da
  • Monoisotopic mass578.251587 Da
  • ChemSpider ID26608189

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5S,6S,7R,8S,9S,12R)-5-Acetoxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-{[(2Z)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2S,5S,6S,7R,8S,9S,12R)-5-Acetoxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-{[(2Z)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (3S,4S,5R,5aS,6S,9S,9aS,10R)-6-(acetyloxy)-5-(benzoyloxy)octahydro-9,10-dihydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-4-yl ester, (2Z)- [ACD/Index Name]
Benzoate de (1S,2S,5S,6S,7R,8S,9S,12R)-5-acétoxy-2,12-dihydroxy-2,6,10,10-tétraméthyl-8-{[(2Z)-3-phényl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1796136/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 218.2±25.0 °C
Index of Refraction: 1.608
Molar Refractivity: 152.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9309.99
ACD/KOC (pH 5.5): 24130.35
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9309.98
ACD/KOC (pH 7.4): 24130.32
Polar Surface Area: 129 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 441.6±5.0 cm3

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