ChemSpider 2D Image | (3R,3aR,5aR,8S,9Z,11aS,11bR)-8-[(3Z)-4-Iodo-3-buten-1-yl]-3a-methyl-3-[(2R)-6-methyl-2-heptanyl]-1,2,3,3a,4,5,5a,6,7,8,11,11b-dodecahydro-11aH-cycloocta[e]inden-11a-ol | C28H47IO

(3R,3aR,5aR,8S,9Z,11aS,11bR)-8-[(3Z)-4-Iodo-3-buten-1-yl]-3a-methyl-3-[(2R)-6-methyl-2-heptanyl]-1,2,3,3a,4,5,5a,6,7,8,11,11b-dodecahydro-11aH-cycloocta[e]inden-11a-ol

  • Molecular FormulaC28H47IO
  • Average mass526.577 Da
  • Monoisotopic mass526.267151 Da
  • ChemSpider ID9831351

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,3aR,5aR,8S,9Z,11aS,11bR)-8-[(3Z)-4-Iod-3-buten-1-yl]-3a-methyl-3-[(2R)-6-methyl-2-heptanyl]-1,2,3,3a,4,5,5a,6,7,8,11,11b-dodecahydro-11aH-cycloocta[e]inden-11a-ol [German] [ACD/IUPAC Name]
(3R,3aR,5aR,8S,9Z,11aS,11bR)-8-[(3Z)-4-Iodo-3-buten-1-yl]-3a-methyl-3-[(2R)-6-methyl-2-heptanyl]-1,2,3,3a,4,5,5a,6,7,8,11,11b-dodecahydro-11aH-cycloocta[e]inden-11a-ol [ACD/IUPAC Name]
(3R,3aR,5aR,8S,9Z,11aS,11bR)-8-[(3Z)-4-Iodo-3-butén-1-yl]-3a-méthyl-3-[(2R)-6-méthyl-2-heptanyl]-1,2,3,3a,4,5,5a,6,7,8,11,11b-dodécahydro-11aH-cycloocta[e]indén-11a-ol [French] [ACD/IUPAC Name]
11aH-Cyclooct[e]inden-11a-ol, 3-[(1R)-1,5-dimethylhexyl]-1,2,3,3a,4,5,5a,6,7,8,11,11b-dodecahydro-8-[(3Z)-4-iodo-3-buten-1-yl]-3a-methyl-, (3R,3aR,5aR,8S,9Z,11aS,11bR)- [ACD/Index 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: 535.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 277.5±22.6 °C
Index of Refraction: 1.538
Molar Refractivity: 139.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 11.27
ACD/LogD (pH 5.5): 9.85
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5446342.50
ACD/LogD (pH 7.4): 9.85
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5446342.50
Polar Surface Area: 20 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 446.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement