ChemSpider 2D Image | (1S,9R,17R)-4,5,9-Trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.0~1,12~.0~2,7~]heptadeca-2,4,6,12,15-pentaen-14-one | C17H16O6

(1S,9R,17R)-4,5,9-Trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID28645364
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,9R,17R)-4,5,9-Trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-on [German] [ACD/IUPAC Name]
(1S,9R,17R)-4,5,9-Trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one [ACD/IUPAC Name]
(1S,9R,17R)-4,5,9-Trihydroxy-17-méthoxy-11-oxatétracyclo[7.7.1.01,12.02,7]heptadéca-2,4,6,12,15-pentaén-14-one [French] [ACD/IUPAC Name]
6H-7,12b-Methano-3H-dibenz[b,d]oxocin-3-one, 7,8-dihydro-7,10,11-trihydroxy-13-methoxy-, (7R,12bS,13R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 225.6±23.6 °C
Index of Refraction: 1.714
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.18
ACD/KOC (pH 5.5): 96.88
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.11
ACD/KOC (pH 7.4): 95.33
Polar Surface Area: 96 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 202.2±5.0 cm3

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