ChemSpider 2D Image | (2E,4E)-5-[(1S,3S,8S)-3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-(hydroxymethyl)-2,4-pentadienoic acid | C15H20O7

(2E,4E)-5-[(1S,3S,8S)-3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-(hydroxymethyl)-2,4-pentadienoic acid

  • Molecular FormulaC15H20O7
  • Average mass312.315 Da
  • Monoisotopic mass312.120911 Da
  • ChemSpider ID34966876

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E,4E)-5-[(1S,3S,8S)-3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-(hydroxymethyl)-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-[(1S,3S,8S)-3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-(hydroxymethyl)-2,4-pentadiensäure [German] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-[(1S,3S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-(hydroxymethyl)-, (2E,4E)- [ACD/Index Name]
Acide (2E,4E)-5-[(1S,3S,8S)-3,8-dihydroxy-1,5-diméthyl-7-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-(hydroxyméthyl)-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
(2E,4E)-3-(Hydroxymethyl)-5-[(1R,3S,5S,8S)-1,5-dimethyl-3,8-dihydroxy-6-oxo-7-oxabicyclo[3.2.1]octane-8-yl]-2,4-pentadienoic acid
(2E,4E)-5-[(1S,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-(hydroxymethyl)penta-2,4-dienoic acid
1388075-44-2 [RN]
8/'-Oxo-6-hydroxydihydrophaseic acid
8'-Oxo-6-hydroxydihydrophaseic acid
MFCD28100339

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

Density: 1.5±0.1 g/cm3
Boiling Point: 622.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 233.4±25.0 °C
Index of Refraction: 1.682
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 91.5±3.0 dyne/cm
Molar Volume: 203.4±3.0 cm3

Click to predict properties on the Chemicalize site


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