ChemSpider 2D Image | 2-[3,4-Bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucopyranoside | C33H42O19

2-[3,4-Bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-D-glucopyranoside

  • Molecular FormulaC33H42O19
  • Average mass742.675 Da
  • Monoisotopic mass742.232056 Da
  • ChemSpider ID5142887

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one
2-[3,4-Bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-D-glucopyranoside [ACD/IUPAC Name]
2-[3,4-Bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-3-yl-6-O-(6-desoxy-α-L-mannopyranosyl)-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)- [ACD/Index Name]
6-O-(6-Désoxy-α-L-mannopyranosyl)-D-glucopyranoside de 2-[3,4-bis(2-hydroxyéthoxy)phényl]-5-hydroxy-7-(2-hydroxyéthoxy)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
Troxerutin [BAN] [INN] [Wiki]

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

KBio3_001920 [DBID]
KBioGR_001726 [DBID]
SPBio_000517 [DBID]
Spectrum2_000529 [DBID]
Spectrum3_001080 [DBID]
Spectrum4_001233 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1058.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.4±3.0 kJ/mol
Flash Point: 332.0±27.8 °C
Index of Refraction: 1.690
Molar Refractivity: 171.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): -2.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 293 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 100.8±5.0 dyne/cm
Molar Volume: 447.9±5.0 cm3

Click to predict properties on the Chemicalize site


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