ChemSpider 2D Image | (1S)-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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl]pent-4-en-1-ol | C30H51BrO6

(1S)-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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl]pent-4-en-1-ol

  • Molecular FormulaC30H51BrO6
  • Average mass587.626 Da
  • Monoisotopic mass586.286865 Da
  • ChemSpider ID9895974

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S)-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-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-4-penten -1-ol [German] [ACD/IUPAC Name]
(1S)-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-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-4-pente n-1-ol [ACD/IUPAC Name]
(1S)-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-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-méthyltétrahydro-2-furanyl]-4-penté n-1-ol [French] [ACD/IUPAC Name]
(1S)-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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl]pent-4-en-1-ol
2,5-Furandimethanol, α5-[3-[(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]-3-buten-1-yl]tetrahydro-α2,α2,5-tri methyl-, (α5S,2R,5R)- [ACD/Index Name]
2,5-furandimethanol, α5-[3-[(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]-3-buten-1-yl]tetrahydro-α2,α2,5-trimethyl-, (α5S,2R,5R)-
(1S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
10-epidehydrothyrsiferol
4-[6-(5-Bromo-2,6,6-trimethyl-tetrahydro-pyran-2-yl)-8a-methyl-octahydro-pyrano[3,2-b]pyran-2-yl]-1-[5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydro-furan-2-yl]-pent-4-en-1-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 631.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.0±6.0 kJ/mol
Flash Point: 335.4±31.5 °C
Index of Refraction: 1.516
Molar Refractivity: 149.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3351.00
ACD/KOC (pH 5.5): 11612.19
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3351.00
ACD/KOC (pH 7.4): 11612.19
Polar Surface Area: 77 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 493.1±3.0 cm3

Click to predict properties on the Chemicalize site


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