ChemSpider 2D Image | Methyl (4a'R,5'R,7a'R,10a'R,10c'R)-5'-(acetoxymethyl)-1',4'-dioxo-1',5',7a',10a',10b',10c'-hexahydrospiro[cyclohexane-1,9'-naphtho[1',2':4,5]furo[2,3-d][1,3]dioxole]-4a'(4'H)-carboxylate | C23H26O9

Methyl (4a'R,5'R,7a'R,10a'R,10c'R)-5'-(acetoxymethyl)-1',4'-dioxo-1',5',7a',10a',10b',10c'-hexahydrospiro[cyclohexane-1,9'-naphtho[1',2':4,5]furo[2,3-d][1,3]dioxole]-4a'(4'H)-carboxylate

  • Molecular FormulaC23H26O9
  • Average mass446.447 Da
  • Monoisotopic mass446.157684 Da
  • ChemSpider ID30810436

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

Methyl (4a'R,5'R,7a'R,10a'R,10c'R)-5'-(acetoxymethyl)-1',4'-dioxo-1',5',7a',10a',10b',10c'-hexahydrospiro[cyclohexane-1,9'-naphtho[1',2':4,5]furo[2,3-d][1,3]dioxole]-4a'(4'H)-carboxylate [ACD/IUPAC Name]
Spiro[cyclohexane-1,9'-naphtho[1',2':4,5]furo[2,3-d][1,3]dioxole]-4'a(4'H)-carboxylic acid, 5'-[(acetyloxy)methyl]-1',5',7'a,10'a,10'b,10'c-hexahydro-1',4'-dioxo-, methyl ester, (4a'R,5'R,7a'R,10a'R,1 0c'R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 262.1±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.35
ACD/KOC (pH 5.5): 591.62
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.35
ACD/KOC (pH 7.4): 591.62
Polar Surface Area: 114 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 320.3±5.0 cm3

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