ChemSpider 2D Image | 2-[(2R,2'S,5R,5'S)-5'-{(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}-5'-(hydroxymethyl)-2-methyloctahydro-2,2'-bifuran-5-yl]-2- propanol | C30H51BrO7

2-[(2R,2'S,5R,5'S)-5'-{(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}-5'-(hydroxymethyl)-2-methyloctahydro-2,2'-bifuran-5-yl]-2- propanol

  • Molecular FormulaC30H51BrO7
  • Average mass603.626 Da
  • Monoisotopic mass602.281799 Da
  • ChemSpider ID35516919

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

[2,2'-Bifuran]-5,5'-dimethanol, 5'-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromotetrahydro-2,6,6-trimethyl-2H-pyran-2-yl]octahydro-8a-methylpyrano[3,2-b]pyran-2-yl]octahydro-α5,α5,2-trimethyl-, (2R, 2'S,5R,5'S)- [ACD/Index Name]
2-[(2R,2'S,5R,5'S)-5'-{(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}-5'-(hydroxymethyl)-2-methyloctahydro-2,2'-bifuran-5-yl]-2-p ropanol [German] [ACD/IUPAC Name]
2-[(2R,2'S,5R,5'S)-5'-{(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}-5'-(hydroxymethyl)-2-methyloctahydro-2,2'-bifuran-5-yl]-2- propanol [ACD/IUPAC Name]
2-[(2R,2'S,5R,5'S)-5'-{(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}-5'-(hydroxyméthyl)-2-méthyloctahydro-2,2'-bifuran-5-yl]-2- propanol [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: 636.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±6.0 kJ/mol
Flash Point: 338.7±31.5 °C
Index of Refraction: 1.525
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 974.28
ACD/KOC (pH 5.5): 4796.23
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 974.28
ACD/KOC (pH 7.4): 4796.23
Polar Surface Area: 87 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 487.1±3.0 cm3

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