ChemSpider 2D Image | (1S,9S,11S)-6-Isopropyl-12,12-dimethyl-16-oxatetracyclo[7.6.1.0~1,11~.0~3,8~]hexadeca-3,5,7-triene-4,5-diol | C20H28O3

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

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID28285966

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 232.4±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3154.01
ACD/KOC (pH 5.5): 11119.26
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3142.30
ACD/KOC (pH 7.4): 11077.94
Polar Surface Area: 50 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 264.7±5.0 cm3

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