ChemSpider 2D Image | 1-O-{[4'-(Benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-yl]carbonyl}hexopyranose | C27H34O14

1-O-{[4'-(Benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-yl]carbonyl}hexopyranose

  • Molecular FormulaC27H34O14
  • Average mass582.550 Da
  • Monoisotopic mass582.194885 Da
  • ChemSpider ID24619068

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

1-O-{[4'-(Benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-yl]carbonyl}hexopyranose [ACD/IUPAC Name]
1-O-{[4'-(Benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-yl]carbonyl}hexopyranose [German] [ACD/IUPAC Name]
1-O-{[4'-(Benzoyloxy)-3a,4-dihydroxy-5'-méthyl-3-oxodécahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-yl]carbonyl}hexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, 1-O-[[4'-(benzoyloxy)decahydro-3a,4-dihydroxy-5'-methyl-3-oxospiro[benzofuran-2(3H),2'-[2H]pyran]-6-yl]carbonyl]- [ACD/Index Name]
phyllaemblicin A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 790.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.5±3.0 kJ/mol
Flash Point: 260.1±26.4 °C
Index of Refraction: 1.647
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.29
ACD/KOC (pH 5.5): 114.68
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.29
ACD/KOC (pH 7.4): 114.65
Polar Surface Area: 219 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 85.1±5.0 dyne/cm
Molar Volume: 368.3±5.0 cm3

Click to predict properties on the Chemicalize site


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