ChemSpider 2D Image | (4S,5Z,7S,10Z,13S)-4,7-Dihydroxy-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one | C20H30O4

(4S,5Z,7S,10Z,13S)-4,7-Dihydroxy-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID57641931
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4S,5Z,7S,10Z,13S)-4,7-Dihydroxy-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-on [German] [ACD/IUPAC Name]
(4S,5Z,7S,10Z,13S)-4,7-Dihydroxy-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one [ACD/IUPAC Name]
(4S,5Z,7S,10Z,13S)-4,7-Dihydroxy-4-isopropyl-7,11-diméthyl-14-oxabicyclo[11.2.1]hexadéca-1(16),5,10-trién-15-one [French] [ACD/IUPAC Name]
14-Oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one, 4,7-dihydroxy-7,11-dimethyl-4-(1-methylethyl)-, (4S,5Z,7S,10Z,13S)- [ACD/Index Name]
(-)-(1S*,4S*,10R*)-1,4-Dihydroxycembra-2E,7E,11Z-trien-20,10-olide (4)
1346224-13-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.3±6.0 kJ/mol
Flash Point: 183.2±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.09
ACD/KOC (pH 5.5): 1415.35
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.09
ACD/KOC (pH 7.4): 1415.35
Polar Surface Area: 67 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 299.5±5.0 cm3

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