ChemSpider 2D Image | (1R,9S,10S,11S)-6-Isopropyl-12,12-dimethyl-16-oxatetracyclo[7.6.1.0~1,11~.0~3,8~]hexadeca-3,5,7-triene-4,5,10-triol | C20H28O4

(1R,9S,10S,11S)-6-Isopropyl-12,12-dimethyl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3,5,7-triene-4,5,10-triol

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID30656247

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,9S,10S,11S)-6-Isopropyl-12,12-dimethyl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3,5,7-trien-4,5,10-triol [German] [ACD/IUPAC Name]
(1R,9S,10S,11S)-6-Isopropyl-12,12-dimethyl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3,5,7-triene-4,5,10-triol [ACD/IUPAC Name]
(1R,9S,10S,11S)-6-Isopropyl-12,12-diméthyl-16-oxatétracyclo[7.6.1.01,11.03,8]hexadéca-3,5,7-triène-4,5,10-triol [French] [ACD/IUPAC Name]
4a,10-Epoxy-4aH-dibenzo[a,d]cycloheptene-6,7,11-triol, 1,2,3,4,5,10,11,11a-octahydro-1,1-dimethyl-8-(1-methylethyl)-, (4aR,10S,11S,11aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 260.8±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 737.28
ACD/KOC (pH 5.5): 3928.67
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 733.94
ACD/KOC (pH 7.4): 3910.85
Polar Surface Area: 70 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 262.7±5.0 cm3

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