ChemSpider 2D Image | pseudolaric acid A | C22H28O6

pseudolaric acid A

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID32697106

  • 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-[(1R,7R,8S,9S)-7-Acetoxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-[(1R,7R,8S,9S)-7-Acetoxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-[(3S,4S,4aR,9aR)-4a-(acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-, (2E,4E)- [ACD/Index Name]
82508-32-5 [RN]
Acide (2E,4E)-5-[(1R,7R,8S,9S)-7-acétoxy-4,9-diméthyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridéc-3-én-9-yl]-2-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
pseudolaric acid A
(2E,4E)-5-[(3R,4S,4aS,9aR)-4a-(Acetyloxy)-3,7-dimethyl-1-oxo-3,4,4a,5,6,9-hexahydro-4,9a-ethanocyclohepta[c]pyran-3(1H)-yl]-2-methyl
[82508-32-5] [RN]
MFCD01709411

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

NSC615487 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±6.0 kJ/mol
    Flash Point: 196.6±23.6 °C
    Index of Refraction: 1.563
    Molar Refractivity: 102.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 16.34
    ACD/KOC (pH 5.5): 131.65
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.07
    Polar Surface Area: 90 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 50.0±5.0 dyne/cm
    Molar Volume: 315.3±5.0 cm3

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