ChemSpider 2D Image | Isocolumbin | C20H22O6

Isocolumbin

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID21468728

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,3S,5S,8S,11R,12S)-5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-en-7,13-dion [German] [ACD/IUPAC Name]
(1S,2S,3S,5S,8S,11R,12S)-5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione [ACD/IUPAC Name]
(1S,2S,3S,5S,8S,11R,12S)-5-(3-Furyl)-12-hydroxy-3,11-diméthyl-6,14-dioxatétracyclo[10.2.2.02,11.03,8]hexadéc-15-ène-7,13-dione [French] [ACD/IUPAC Name]
1,4-Etheno-3H,7H-benzo[1,2-c:3,4-c']dipyran-3,7-dione, 9-(3-furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-, (1S,4S,4aR,6aS,9S,10aS,10bS)- [ACD/Index Name]
471-54-5 [RN]
Isocolumbin
(1S,2S,3S,5S,8S,11R,12S)-5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
[471-54-5] [RN]
MFCD02682936

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 565.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 296.0±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.20
    ACD/KOC (pH 5.5): 128.54
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.20
    ACD/KOC (pH 7.4): 128.54
    Polar Surface Area: 86 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 263.5±3.0 cm3

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