ChemSpider 2D Image | (2S)-3-{[8-(1,2,3,4,4a,4b,5,6,8a,8b-Decahydro-2-biphenylenyl)octyl]oxy}-2-{[8-(tetracyclo[6.4.0.0~2,7~.0~3,6~]dodec-10-yl)octyl]oxy}-1-propanol | C43H72O3

(2S)-3-{[8-(1,2,3,4,4a,4b,5,6,8a,8b-Decahydro-2-biphenylenyl)octyl]oxy}-2-{[8-(tetracyclo[6.4.0.02,7.03,6]dodec-10-yl)octyl]oxy}-1-propanol

  • Molecular FormulaC43H72O3
  • Average mass637.030 Da
  • Monoisotopic mass636.548157 Da
  • ChemSpider ID113386110

  • defined stereocentres - 1 of 13 defined stereocentres

More details:

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

(2S)-3-{[8-(1,2,3,4,4a,4b,5,6,8a,8b-Decahydro-2-biphenylenyl)octyl]oxy}-2-{[8-(tetracyclo[6.4.0.02,7.03,6]dodec-10-yl)octyl]oxy}-1-propanol [German] [ACD/IUPAC Name]
(2S)-3-{[8-(1,2,3,4,4a,4b,5,6,8a,8b-Decahydro-2-biphenylenyl)octyl]oxy}-2-{[8-(tetracyclo[6.4.0.02,7.03,6]dodec-10-yl)octyl]oxy}-1-propanol [ACD/IUPAC Name]
(2S)-3-{[8-(1,2,3,4,4a,4b,5,6,8a,8b-Décahydro-2-biphénylényl)octyl]oxy}-2-{[8-(tétracyclo[6.4.0.02,7.03,6]dodéc-10-yl)octyl]oxy}-1-propanol [French] [ACD/IUPAC Name]
1-Propanol, 3-[[8-(1,2,3,4,4a,4b,5,6,8a,8b-decahydro-2-biphenylenyl)octyl]oxy]-2-[(8-tetracyclo[6.4.0.02,7.03,6]dodec-10-yloctyl)oxy]-, (2S)- [ACD/Index Name]
1-(8-[1]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 710.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.7±6.0 kJ/mol
Flash Point: 383.4±27.3 °C
Index of Refraction: 1.521
Molar Refractivity: 191.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 2
ACD/LogP: 14.66
ACD/LogD (pH 5.5): 13.20
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.20
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 39 Å2
Polarizability: 76.0±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 629.0±3.0 cm3

Click to predict properties on the Chemicalize site


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