ChemSpider 2D Image | (1R,4S)-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}-1-[(2S,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-1,4- pentanediol | C30H53BrO7

(1R,4S)-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}-1-[(2S,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-1,4- pentanediol

  • Molecular FormulaC30H53BrO7
  • Average mass605.642 Da
  • Monoisotopic mass604.297485 Da
  • ChemSpider ID25995571

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,4S)-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}-1-[(2S,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-1,4-p entandiol [German] [ACD/IUPAC Name]
(1R,4S)-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}-1-[(2S,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-1,4- pentanediol [ACD/IUPAC Name]
(1R,4S)-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}-1-[(2S,5R)-5-(2-hydroxy-2-propanyl)-2-méthyltétrahydro-2-furanyl]-1,4- pentanediol [French] [ACD/IUPAC Name]
(1R,4S)-4-[(4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyl-2-oxanyl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-oxolanyl]pentane-1,4-diol(1R,4S)-4-[(4aS,6R,8aR)-2-[(2S,5R)-5-bromanyl-2,6,6-trimethyl-oxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2S,5R)-2-methyl-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]pentane-1,4-diol
(1r,4s)-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}-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl]pentane-1,4-diol(non-preferred name)
1162-56-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 649.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±6.0 kJ/mol
Flash Point: 346.7±31.5 °C
Index of Refraction: 1.521
Molar Refractivity: 150.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.69
ACD/KOC (pH 5.5): 2452.39
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.69
ACD/KOC (pH 7.4): 2452.39
Polar Surface Area: 98 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 494.9±3.0 cm3

Click to predict properties on the Chemicalize site


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