ChemSpider 2D Image | Flambalactone | C21H26Cl2O10

Flambalactone

  • Molecular FormulaC21H26Cl2O10
  • Average mass509.331 Da
  • Monoisotopic mass508.090302 Da
  • ChemSpider ID68004350

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3S,4R,6S)-4-Hydroxy-6-{[(2R,3S,4S)-4-hydroxy-2-methyl-6-oxotetrahydro-2H-pyran-3-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4R,6S)-4-Hydroxy-6-{[(2R,3S,4S)-4-hydroxy-2-methyl-6-oxotetrahydro-2H-pyran-3-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl-3,5-dichlor-4-hydroxy-2-methoxy-6-methylbenzoat (non-preferred name) [German] [ACD/IUPAC Name]
3,5-Dichloro-4-hydroxy-2-méthoxy-6-méthylbenzoate de (2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3S,4S)-4-hydroxy-2-méthyl-6-oxotétrahydro-2H-pyran-3-yl]oxy}-2-méthyltétrahydro-2H-pyran-3-yle (non-preferred name) [French] [ACD/IUPAC Name]
55729-17-4 [RN]
Flambalactone
[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3S,4S)-4-hydroxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
2,6-dideoxy-4-O-[2,6-dideoxy-4-O-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)-β-D-arabino-hexopyranosyl]-D-ribo-hexonicacid,δ-lactone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 713.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 385.0±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 14.56
ACD/KOC (pH 5.5): 152.85
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.94
Polar Surface Area: 141 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 338.5±5.0 cm3

Click to predict properties on the Chemicalize site


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