ChemSpider 2D Image | (S)-Hydroxy{(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl]tetrahydro-2H-pyran-2-yl}methyl 3-(4-hydroxyphenyl)propanoate | C30H30O13

(S)-Hydroxy{(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl]tetrahydro-2H-pyran-2-yl}methyl 3-(4-hydroxyphenyl)propanoate

  • Molecular FormulaC30H30O13
  • Average mass598.551 Da
  • Monoisotopic mass598.168640 Da
  • ChemSpider ID21258859
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(S)-Hydroxy{(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl]tetrahydro-2H-pyran-2-yl}methyl 3-(4-hydroxyphenyl)propanoate [ACD/IUPAC Name]
(S)-Hydroxy{(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl]tetrahydro-2H-pyran-2-yl}methyl-3-(4-hydroxyphenyl)propanoat [German] [ACD/IUPAC Name]
3-(4-Hydroxyphényl)propanoate de (S)-hydroxy{(2S,3S,4S,5R,6R)-3,4,5,6-tétrahydroxy-6-[5-hydroxy-2-(4-hydroxyphényl)-4-oxo-3,4-dihydro-2H-chromén-7-yl]tétrahydro-2H-pyran-2-yl}méthyle (non-preferred na me) [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 939.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.2±3.0 kJ/mol
Flash Point: 308.9±27.8 °C
Index of Refraction: 1.711
Molar Refractivity: 145.7±0.3 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.35
ACD/KOC (pH 5.5): 590.47
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 34.51
ACD/KOC (pH 7.4): 389.20
Polar Surface Area: 224 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 93.0±3.0 dyne/cm
Molar Volume: 372.2±3.0 cm3

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