ChemSpider 2D Image | (1S,4S,5R)-4-[(3R)-3-(beta-D-Glucopyranosyloxy)butyl]-3,3,5-trimethylcyclohexyl beta-D-glucopyranoside | C25H46O12

(1S,4S,5R)-4-[(3R)-3-(β-D-Glucopyranosyloxy)butyl]-3,3,5-trimethylcyclohexyl β-D-glucopyranoside

  • Molecular FormulaC25H46O12
  • Average mass538.625 Da
  • Monoisotopic mass538.298950 Da
  • ChemSpider ID9104813

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,4S,5R)-4-[(3R)-3-(β-D-Glucopyranosyloxy)butyl]-3,3,5-trimethylcyclohexyl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,4S,5R)-4-[(3R)-3-(β-D-Glucopyranosyloxy)butyl]-3,3,5-trimethylcyclohexyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (1S,4S,5R)-4-[(3R)-3-(β-D-glucopyranosyloxy)butyl]-3,3,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S,4S,5R)-4-[(3R)-3-(β-D-glucopyranosyloxy)butyl]-3,3,5-trimethylcyclohexyl [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 723.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.7±6.0 kJ/mol
Flash Point: 391.4±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.30
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.30
Polar Surface Area: 199 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 393.4±5.0 cm3

Click to predict properties on the Chemicalize site


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