ChemSpider 2D Image | (-)-Bakkenolide D | C21H28O6S

(-)-Bakkenolide D

  • Molecular FormulaC21H28O6S
  • Average mass408.508 Da
  • Monoisotopic mass408.160645 Da
  • ChemSpider ID34965596

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(-)-Bakkenolide D
(2Z)-3-(Méthylsulfanyl)acrylate de (3R,3'R,3a'R,4'S,7'S,7a'R)-3'-acétoxy-7',7a'-diméthyl-4-méthylène-2-oxodécahydrospiro[furan-3,2'-inden]-4'-yle [French] [ACD/IUPAC Name]
(3R,3'R,3a'R,4'S,7'S,7a'R)-3'-Acetoxy-7',7a'-dimethyl-4-methylen-2-oxodecahydrospiro[furan-3,2'-inden]-4'-yl-(2Z)-3-(methylsulfanyl)acrylat [German] [ACD/IUPAC Name]
(3R,3'R,3a'R,4'S,7'S,7a'R)-3'-Acetoxy-7',7a'-dimethyl-4-methylene-2-oxodecahydrospiro[furan-3,2'-inden]-4'-yl (2Z)-3-(methylsulfanyl)acrylate [ACD/IUPAC Name]
18456-03-6 [RN]
2-Propenoic acid, 3-(methylthio)-, (3R,3'R,3a'R,4'S,7'S,7a'R)-3'-(acetyloxy)decahydro-7',7'a-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2'-[2H]inden]-4'-yl ester, (2Z)- [ACD/Index Name]
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate
Bakkenolide D
CID 12299954
S-Fukinolide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 265.5±18.1 °C
Index of Refraction: 1.552
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.76
ACD/KOC (pH 5.5): 594.91
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.76
ACD/KOC (pH 7.4): 594.91
Polar Surface Area: 104 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 331.9±5.0 cm3

Click to predict properties on the Chemicalize site


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