ChemSpider 2D Image | (1r,2R,3R,4S,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 4-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)-beta-L-mannopyranoside | C21H30O14

(1r,2R,3R,4S,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 4-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)-β-L-mannopyranoside

  • Molecular FormulaC21H30O14
  • Average mass506.454 Da
  • Monoisotopic mass506.163544 Da
  • ChemSpider ID62574760

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1r,2R,3R,4S,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 4-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)-β-L-mannopyranoside [ACD/IUPAC Name]
(1r,2R,3R,4S,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl-4-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)-β-L-mannopyranosid [German] [ACD/IUPAC Name]
4-O-(4-Hydroxy-2-méthoxy-6-méthylbenzoyl)-β-L-mannopyranoside de (1r,2R,3R,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyle [French] [ACD/IUPAC Name]
β-L-Mannopyranoside, (1β,2α,3α,4β,5α,6α)-2,3,4,5,6-pentahydroxycyclohexyl, 4-(4-hydroxy-2-methoxy-6-methylbenzoate) [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 774.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.2±3.0 kJ/mol
Flash Point: 264.7±26.4 °C
Index of Refraction: 1.675
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.15
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.90
Polar Surface Area: 236 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 103.6±5.0 dyne/cm
Molar Volume: 300.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement