ChemSpider 2D Image | (1S,4aR,5S,8aR)-5-[2-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid | C20H28O5

(1S,4aR,5S,8aR)-5-[2-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC20H28O5
  • Average mass348.433 Da
  • Monoisotopic mass348.193665 Da
  • ChemSpider ID23339455

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S,4aR,5S,8aR)-5-[2-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
(1S,4aR,5S,8aR)-5-[2-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)- [ACD/Index Name]
Acide (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)éthyl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid
[691009-85-5] [RN]
16-Hydroxy-8(17),13-labdadien-15,16-olid-19-oic acid
16-Oxo-8(17),13-labdadiene-15,19-dioic acid, lactol form
691009-85-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463691/
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 553.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±6.0 kJ/mol
    Flash Point: 194.8±23.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 92.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 9.25
    ACD/KOC (pH 5.5): 95.85
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.51
    Polar Surface Area: 84 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 286.8±5.0 cm3

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