ChemSpider 2D Image | (2S,3R,4S,5R,6R)-4-Hydroperoxy-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate (non-preferred name) | C12H22O12

(2S,3R,4S,5R,6R)-4-Hydroperoxy-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate (non-preferred name)

  • Molecular FormulaC12H22O12
  • Average mass358.296 Da
  • Monoisotopic mass358.111115 Da
  • ChemSpider ID109121684

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanoate de (2S,3R,4S,5R,6R)-4-hydroperoxy-3,5-dihydroxy-6-méthyltétrahydro-2H-pyran-2-yle (non-preferred name) [French] [ACD/IUPAC Name]
(2S,3R,4S,5R,6R)-4-Hydroperoxy-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate (non-preferred name) [ACD/IUPAC Name]
(2S,3R,4S,5R,6R)-4-Hydroperoxy-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl-(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoat (non-preferred name) [German] [ACD/IUPAC 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: 774.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.6±6.0 kJ/mol
Flash Point: 287.6±26.4 °C
Index of Refraction: 1.616
Molar Refractivity: 73.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -3.09
ACD/LogD (pH 5.5): -3.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 103.1±5.0 dyne/cm
Molar Volume: 208.7±5.0 cm3

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