ChemSpider 2D Image | (4aR,6aR,7R)-7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-one | C20H26O3

(4aR,6aR,7R)-7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-one

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID24816673

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(4aR,6aR,7R)-7-Ethinyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-on [German] [ACD/IUPAC Name]
(4aR,6aR,7R)-7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-one [ACD/IUPAC Name]
(4aR,6aR,7R)-7-Éthynyl-7-hydroxy-4a,6a-diméthyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodécahydrobenzo[h]cyclopenta[c]chromén-2(3H)-one [French] [ACD/IUPAC Name]
Cyclopenta[d]naphtho[1,2-b]pyran-2(3H)-one, 7-ethynyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydro-7-hydroxy-4a,6a-dimethyl-, (4aR,6aR,7R)- [ACD/Index Name]
ZINC03646519

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.6±6.0 kJ/mol
Flash Point: 162.7±22.2 °C
Index of Refraction: 1.576
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.31
ACD/KOC (pH 5.5): 575.00
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.31
ACD/KOC (pH 7.4): 575.00
Polar Surface Area: 47 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 264.0±5.0 cm3

Click to predict properties on the Chemicalize site


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