ChemSpider 2D Image | 3-{(2R,5R,6R,10S,11R)-11-[(1S)-1-Hydroxyethyl]-2,6,10-trimethyl-5-[(2R)-6-methyl-2-heptanyl]-14-oxatetracyclo[7.4.1.0~1,9~.0~2,6~]tetradec-10-yl}-1-propanol | C29H52O3

3-{(2R,5R,6R,10S,11R)-11-[(1S)-1-Hydroxyethyl]-2,6,10-trimethyl-5-[(2R)-6-methyl-2-heptanyl]-14-oxatetracyclo[7.4.1.01,9.02,6]tetradec-10-yl}-1-propanol

  • Molecular FormulaC29H52O3
  • Average mass448.721 Da
  • Monoisotopic mass448.391632 Da
  • ChemSpider ID45144854

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

3-{(2R,5R,6R,10S,11R)-11-[(1S)-1-Hydroxyethyl]-2,6,10-trimethyl-5-[(2R)-6-methyl-2-heptanyl]-14-oxatetracyclo[7.4.1.01,9.02,6]tetradec-10-yl}-1-propanol [German] [ACD/IUPAC Name]
3-{(2R,5R,6R,10S,11R)-11-[(1S)-1-Hydroxyethyl]-2,6,10-trimethyl-5-[(2R)-6-methyl-2-heptanyl]-14-oxatetracyclo[7.4.1.01,9.02,6]tetradec-10-yl}-1-propanol [ACD/IUPAC Name]
3-{(2R,5R,6R,10S,11R)-11-[(1S)-1-Hydroxyéthyl]-2,6,10-triméthyl-5-[(2R)-6-méthyl-2-heptanyl]-14-oxatétracyclo[7.4.1.01,9.02,6]tétradéc-10-yl}-1-propanol [French] [ACD/IUPAC Name]
5a,9a-Epoxy-1H-benz[e]indene-6-propanol, 3-[(1R)-1,5-dimethylhexyl]decahydro-7-[(1S)-1-hydroxyethyl]-3a,6,9b-trimethyl-, (3R,3aR,6S,7R,9bR)- [ACD/Index Name]
1212440-26-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 536.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.5±6.0 kJ/mol
Flash Point: 278.3±20.4 °C
Index of Refraction: 1.525
Molar Refractivity: 132.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 78599.55
ACD/KOC (pH 5.5): 111101.91
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 78599.55
ACD/KOC (pH 7.4): 111101.91
Polar Surface Area: 53 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 433.8±5.0 cm3

Click to predict properties on the Chemicalize site


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