ChemSpider 2D Image | Methyl (2S,3R,4S)-2-(beta-D-glucopyranosyloxy)-4-({(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxytetrahydro-2H-pyran-2-yl}methyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate | C33H46O14

Methyl (2S,3R,4S)-2-(β-D-glucopyranosyloxy)-4-({(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxytetrahydro-2H-pyran-2-yl}methyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC33H46O14
  • Average mass666.710 Da
  • Monoisotopic mass666.288757 Da
  • ChemSpider ID33823755

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3R,4S)-2-(β-D-Glucopyranosyloxy)-4-({(2S,6S)-6-[4-(4-hydroxyphényl)-2-oxobutyl]-4,4-diméthoxytétrahydro-2H-pyran-2-yl}méthyl)-3-vinyl-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[[(2S,6S)-tetrahydro-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxy-2H-pyran-2-yl]methyl]-, methyl ester, (2S,3R,4S)- [ACD/Index Name]
Methyl (2S,3R,4S)-2-(β-D-glucopyranosyloxy)-4-({(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxytetrahydro-2H-pyran-2-yl}methyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3R,4S)-2-(β-D-glucopyranosyloxy)-4-({(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxytetrahydro-2H-pyran-2-yl}methyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
(2S)-3α-Vinyl-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-4α-[[(2S,6S)-tetrahydro-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxy-2H-pyran-2-yl]methyl]-2H-pyran-5-carboxylic acid methyl ester
952485-00-6 [RN]
Hydrangenoside A dimethyl acetal
methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
MFCD22417288

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

Density: 1.4±0.1 g/cm3
Boiling Point: 806.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 250.0±27.8 °C
Index of Refraction: 1.590
Molar Refractivity: 165.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.71
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.66
Polar Surface Area: 200 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 488.8±5.0 cm3

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