ChemSpider 2D Image | (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-4-yl (2E,4Z)-2,4-decadienoate | C30H42O6

(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl (2E,4Z)-2,4-decadienoate

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID24702524

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl (2E,4Z)-2,4-decadienoate [ACD/IUPAC Name]
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl-(2E,4Z)-2,4-decadienoat [German] [ACD/IUPAC Name]
(2E,4Z)-2,4-Décadiénoate de (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-4-yle [French] [ACD/IUPAC Name]
2,4-Decadienoic acid, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, (2E,4Z)- [ACD/Index Name]
3-o-(2e,4z-decadienoyl)ingenol
3-O-(2'E,4'Z-Decadienoyl)ingenol
84680-59-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486883/

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 635.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 107.6±6.0 kJ/mol
    Flash Point: 201.7±25.0 °C
    Index of Refraction: 1.584
    Molar Refractivity: 138.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.30
    ACD/LogD (pH 5.5): 6.88
    ACD/BCF (pH 5.5): 99825.69
    ACD/KOC (pH 5.5): 131836.64
    ACD/LogD (pH 7.4): 6.88
    ACD/BCF (pH 7.4): 99817.47
    ACD/KOC (pH 7.4): 131825.78
    Polar Surface Area: 104 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 413.5±5.0 cm3

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