ChemSpider 2D Image | (3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate | C20H26O7

(3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate

  • Molecular FormulaC20H26O7
  • Average mass378.416 Da
  • Monoisotopic mass378.167847 Da
  • ChemSpider ID21607453
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl-3,4-dihydroxy-2-methylenbutanoat [German] [ACD/IUPAC Name]
(3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate [ACD/IUPAC Name]
3,4-Dihydroxy-2-méthylènebutanoate de (3aR,4S,10Z,11aR)-10-(hydroxyméthyl)-6-méthyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodéca[b]furan-4-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3,4-dihydroxy-2-methylene-, (3aR,4S,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester [ACD/Index Name]
24394-09-0 [RN]
Cnicin [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 622.3±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: 219.1±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.18
ACD/KOC (pH 5.5): 299.03
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.18
ACD/KOC (pH 7.4): 299.03
Polar Surface Area: 113 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 297.1±5.0 cm3

Click to predict properties on the Chemicalize site






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