ChemSpider 2D Image | deoxylimonoic acid D-ring-lactone | C26H34O9

deoxylimonoic acid D-ring-lactone

  • Molecular FormulaC26H34O9
  • Average mass490.543 Da
  • Monoisotopic mass490.220276 Da
  • ChemSpider ID26330535

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-Furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetic acid [ACD/IUPAC Name]
2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-Furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diessigsäure [German] [ACD/IUPAC Name]
2,4-Furandiacetic acid, 3-[(1R,6S,8aR)-1-(3-furanyl)-3,4,6,7,8,8a-hexahydro-5,8a-dimethyl-3-oxo-1H-2-benzopyran-6-yl]tetrahydro-3-(hydroxymethyl)-5,5-dimethyl-, (2S,3R,4R)- [ACD/Index Name]
Acide 2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-furyl)-5,8a-diméthyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromén-6-yl]-3-(hydroxyméthyl)-5,5-diméthyltétrahydrofurane-2,4-diyl]diacétique [French] [ACD/IUPAC Name]
deoxylimonoic acid D-ring-lactone
2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetic acid
deoxylimononic acid D-ring-lactone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.6±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.36
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 366.1±5.0 cm3

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