ChemSpider 2D Image | (6S)-6-{(2S,3R)-2-Methoxy-3-[(4S,6R)-6-{(1S)-1-[(4S,5S,6S)-6-{(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-2-butanyl}-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4 -yl]butyl}-5,6-dihydro-2H-pyran-2-one | C36H62O9

(6S)-6-{(2S,3R)-2-Methoxy-3-[(4S,6R)-6-{(1S)-1-[(4S,5S,6S)-6-{(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-2-butanyl}-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4 -yl]butyl}-5,6-dihydro-2H-pyran-2-one

  • Molecular FormulaC36H62O9
  • Average mass638.872 Da
  • Monoisotopic mass638.439392 Da
  • ChemSpider ID9040443

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(6S)-6-{(2S,3R)-2-Methoxy-3-[(4S,6R)-6-{(1S)-1-[(4S,5S,6S)-6-{(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-2-butanyl}-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4 -yl]butyl}-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6S)-6-{(2S,3R)-2-Methoxy-3-[(4S,6R)-6-{(1S)-1-[(4S,5S,6S)-6-{(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-2-butanyl}-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4 -yl]butyl}-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(6S)-6-{(2S,3R)-2-Méthoxy-3-[(4S,6R)-6-{(1S)-1-[(4S,5S,6S)-6-{(2S)-4-[(2S,4R,6S)-4-méthoxy-6-méthyltétrahydro-2H-pyran-2-yl]-2-butanyl}-2,2,5-triméthyl-1,3-dioxan-4-yl]éthyl}-2,2-diméthyl-1,3-dioxan-4 -yl]butyl}-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 677.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 273.5±31.5 °C
Index of Refraction: 1.505
Molar Refractivity: 174.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1495.99
ACD/KOC (pH 5.5): 6519.46
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1495.99
ACD/KOC (pH 7.4): 6519.46
Polar Surface Area: 91 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 587.1±5.0 cm3

Click to predict properties on the Chemicalize site


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