ChemSpider 2D Image | 2-{(2R,5R)-5-[(1S,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}-1,4-dihydroxypentyl]-5-methyltetrahydro-2-furanyl}-2-pro panyl acetate | C32H55BrO8

2-{(2R,5R)-5-[(1S,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}-1,4-dihydroxypentyl]-5-methyltetrahydro-2-furanyl}-2-pro panyl acetate

  • Molecular FormulaC32H55BrO8
  • Average mass647.678 Da
  • Monoisotopic mass646.308044 Da
  • ChemSpider ID111967

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-{(2R,5R)-5-[(1S,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}-1,4-dihydroxypentyl]-5-methyltetrahydro-2-furanyl}-2-prop anyl-acetat [German] [ACD/IUPAC Name]
2-{(2R,5R)-5-[(1S,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}-1,4-dihydroxypentyl]-5-methyltetrahydro-2-furanyl}-2-pro panyl acetate [ACD/IUPAC Name]
Acétate de 2-{(2R,5R)-5-[(1S,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}-1,4-dihydroxypentyl]-5-méthyltétrahydro-2-fur anyl}-2-propanyle [French] [ACD/IUPAC Name]
(2S-(2α(R*(S*(2S*,5S*))),4aβ,6α(2S*,5R*),8aα))-α5-(3-(6-(5-Bromotetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)octahydro-8a-methylpyrano(3,2-b)pyran-2-yl)-3-hydroxybutyl)tetrahydro α2,α2,5-trimethyl-2,5-furandimethanol α2-acetate
2,5-Furandimethanol, α5-(3-(6-(5-bromotetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)octahydro-8a-methylpyrano(3,2-b)pyran-2-yl)-3-hydroxybutyl)tetrahydro α2,α2,5-trimethyl-, α2-acetate, (2S-(2α(R*(S*(2S*,5S*))),4aβ,6α(2S*,5R*),8aα))-
2-{(2R,5R)-5-[(1S,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}-1,4-dihydroxypentyl]-5-methyltetrahydrofuran-2-yl}propan-2-yl acetate (non-preferred name)
96304-95-9 [RN]
Acetic acid 1-(5-{4-[6-(5-bromo-2,6,6-trimethyl-tetrahydro-pyran-2-yl)-8a-methyl-octahydro-pyrano[3,2-b]pyran-2-yl]-1,4-dihydroxy-pentyl}-5-methyl-tetrahydro-furan-2-yl)-1-methyl-ethyl ester
CHEMBL17664
TF23A
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 662.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±6.0 kJ/mol
Flash Point: 354.1±31.5 °C
Index of Refraction: 1.512
Molar Refractivity: 160.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1080.52
ACD/KOC (pH 5.5): 5165.04
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1080.52
ACD/KOC (pH 7.4): 5165.04
Polar Surface Area: 104 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 533.8±3.0 cm3

Click to predict properties on the Chemicalize site


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