ChemSpider 2D Image | (1R)-4-[(2S,4aS,5aS,8S,10aR,12aR)-8-Bromo-5a,9,9,12a-tetramethyldodecahydro-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]-1-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-4-penten-1-ol | C30H51BrO6

(1R)-4-[(2S,4aS,5aS,8S,10aR,12aR)-8-Bromo-5a,9,9,12a-tetramethyldodecahydro-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]-1-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-4-penten-1-ol

  • Molecular FormulaC30H51BrO6
  • Average mass587.626 Da
  • Monoisotopic mass586.286865 Da
  • ChemSpider ID28286794

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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(1R)-4-[(2S,4aS,5aS,8S,10aR,12aR)-8-Brom-5a,9,9,12a-tetramethyldodecahydro-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]-1-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-4-penten-1-ol [German] [ACD/IUPAC Name]
(1R)-4-[(2S,4aS,5aS,8S,10aR,12aR)-8-Bromo-5a,9,9,12a-tetramethyldodecahydro-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]-1-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-4-penten-1-ol [ACD/IUPAC Name]
(1R)-4-[(2S,4aS,5aS,8S,10aR,12aR)-8-Bromo-5a,9,9,12a-tétraméthyldodécahydro-2H-oxépino[3,2-b]pyrano[2,3-f]oxépin-2-yl]-1-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-méthyltétrahydro-2-furanyl]-4-pentén-1-ol [French] [ACD/IUPAC Name]
2,5-Furandimethanol, α5-[3-[(2S,4aS,5aS,8S,10aR,12aR)-8-bromododecahydro-5a,9,9,12a-tetramethyl-2H-oxepino[3,2-b]pyrano[2,3-f]oxepin-2-yl]-3-buten-1-yl]tetrahydro-α2,α2,5-trimethyl-, (α5R,2S,5S)- [ACD/Index Name]
ent-dioxepandehydrothyrsiferol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 632.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.512
Molar Refractivity: 149.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5379.60
ACD/KOC (pH 5.5): 16295.34
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5379.60
ACD/KOC (pH 7.4): 16295.34
Polar Surface Area: 77 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 496.8±3.0 cm3

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