ChemSpider 2D Image | (2E)-2-({[(3aR,4R,6E,9S,10Z,11aS)-9-Acetoxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl]oxy}carbonyl)-2-buten-1-yl (2E)-2-(hydroxymethyl)-2-butenoate | C27H34O9

(2E)-2-({[(3aR,4R,6E,9S,10Z,11aS)-9-Acetoxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl]oxy}carbonyl)-2-buten-1-yl (2E)-2-(hydroxymethyl)-2-butenoate

  • Molecular FormulaC27H34O9
  • Average mass502.553 Da
  • Monoisotopic mass502.220276 Da
  • ChemSpider ID22913772

  • 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)-2-({[(3aR,4R,6E,9S,10Z,11aS)-9-Acetoxy-6,10-dimethyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl]oxy}carbonyl)-2-buten-1-yl-(2E)-2-(hydroxymethyl)-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-({[(3aR,4R,6E,9S,10Z,11aS)-9-Acetoxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl]oxy}carbonyl)-2-buten-1-yl (2E)-2-(hydroxymethyl)-2-butenoate [ACD/IUPAC Name]
(2E)-2-(Hydroxyméthyl)-2-buténoate de (2E)-2-({[(3aR,4R,6E,9S,10Z,11aS)-9-acétoxy-6,10-diméthyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodéca[b]furan-4-yl]oxy}carbonyl)-2-butén-1-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-(hydroxymethyl)-, (2E)-2-[[[(3aR,4R,6E,9S,10Z,11aS)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl]oxy]carbonyl]-2-buten-1-yl ester , (2E)- [ACD/Index Name]
[(E)-2-[[(3aR,4R,6E,9S,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
4'-Deoxyprovincialin
72057-04-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±6.0 kJ/mol
Flash Point: 211.8±25.0 °C
Index of Refraction: 1.544
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.17
ACD/KOC (pH 5.5): 1533.98
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.17
ACD/KOC (pH 7.4): 1533.98
Polar Surface Area: 125 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 412.2±5.0 cm3

Click to predict properties on the Chemicalize site


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