ChemSpider 2D Image | (1S)-3,4-Anhydro-4-{(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-8a-methyloctahydropyrano[3,2-b]pyran-2-yl}-2,5-dideoxy-1-C-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltet rahydro-2-furanyl]-D-erythro-pentitol | C30H51BrO7

(1S)-3,4-Anhydro-4-{(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-8a-methyloctahydropyrano[3,2-b]pyran-2-yl}-2,5-dideoxy-1-C-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltet rahydro-2-furanyl]-D-erythro-pentitol

  • Molecular FormulaC30H51BrO7
  • Average mass603.626 Da
  • Monoisotopic mass602.281799 Da
  • ChemSpider ID35516922

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S)-3,4-Anhydro-4-{(2R,4aR,6R,8aS)-6-[(2S,5R)-5-brom-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-8a-methyloctahydropyrano[3,2-b]pyran-2-yl}-2,5-didesoxy-1-C-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltet rahydro-2-furanyl]-D-erythro-pentitol [German] [ACD/IUPAC Name]
(1S)-3,4-Anhydro-4-{(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-8a-methyloctahydropyrano[3,2-b]pyran-2-yl}-2,5-dideoxy-1-C-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltet rahydro-2-furanyl]-D-erythro-pentitol [ACD/IUPAC Name]
(1S)-3,4-Anhydro-4-{(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-triméthyltétrahydro-2H-pyran-2-yl]-8a-méthyloctahydropyrano[3,2-b]pyran-2-yl}-2,5-didésoxy-1-C-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-méthylté trahydro-2-furanyl]-D-érythro-pentitol [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 633.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 336.8±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.24
ACD/KOC (pH 5.5): 2473.31
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.24
ACD/KOC (pH 7.4): 2473.31
Polar Surface Area: 90 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 488.5±3.0 cm3

Click to predict properties on the Chemicalize site


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