ChemSpider 2D Image | (2S,3S,4aR,5R,7R,8S,8aR)-5-(Hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-[(4-methylphenyl)sulfanyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxin-8-ol | C19H28O7S

(2S,3S,4aR,5R,7R,8S,8aR)-5-(Hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-[(4-methylphenyl)sulfanyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxin-8-ol

  • Molecular FormulaC19H28O7S
  • Average mass400.486 Da
  • Monoisotopic mass400.155579 Da
  • ChemSpider ID24740294

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3S,4aR,5R,7R,8S,8aR)-5-(Hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-[(4-methylphenyl)sulfanyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxin-8-ol [ACD/IUPAC Name]
(2S,3S,4aR,5R,7R,8S,8aR)-5-(Hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-[(4-methylphenyl)sulfanyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxin-8-ol [German] [ACD/IUPAC Name]
(2S,3S,4aR,5R,7R,8S,8aR)-5-(Hydroxyméthyl)-2,3-diméthoxy-2,3-diméthyl-7-[(4-méthylphényl)sulfanyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxin-8-ol [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 289.7±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.72
ACD/KOC (pH 5.5): 2317.70
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.72
ACD/KOC (pH 7.4): 2317.68
Polar Surface Area: 112 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 308.0±5.0 cm3

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