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Search term: 78441840 (Found by CSID)
ChemSpider 2D Image | (1S,6S,9S)-9-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-5,5-dimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecan-10-one | C21H26O5

(1S,6S,9S)-9-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-5,5-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-one

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID78441840

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,6S,9S)-9-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-5,5-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-on [German] [ACD/IUPAC Name]
(1S,6S,9S)-9-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-5,5-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-one [ACD/IUPAC Name]
(1S,6S,9S)-9-[2-(2,5-Dihydroxyphényl)-2-oxoéthyl]-5,5-diméthyl-11-oxatricyclo[7.2.1.01,6]dodécan-10-one [French] [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-2-one, 3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]octahydro-6,6-dimethyl-, (3S,5aS,9aS)- [ACD/Index Name]
(+)-cochlactone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 204.2±19.4 °C
Index of Refraction: 1.609
Molar Refractivity: 95.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 681.23
ACD/KOC (pH 5.5): 3711.52
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 633.06
ACD/KOC (pH 7.4): 3449.09
Polar Surface Area: 84 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 274.8±5.0 cm3

Click to predict properties on the Chemicalize site


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