ChemSpider 2D Image | (1R,2R,3S,4R,6S)-3-({(4S,5S)-2,2-Dimethyl-5-[(3E)-3-penten-1-yl]-1,3-dioxolan-4-yl}methyl)-2-{2-[(4-methoxybenzyl)oxy]ethyl}-4-[(6E)-6-octen-1-yl]-7-oxabicyclo[4.1.0]heptane | C35H54O5

(1R,2R,3S,4R,6S)-3-({(4S,5S)-2,2-Dimethyl-5-[(3E)-3-penten-1-yl]-1,3-dioxolan-4-yl}methyl)-2-{2-[(4-methoxybenzyl)oxy]ethyl}-4-[(6E)-6-octen-1-yl]-7-oxabicyclo[4.1.0]heptane

  • Molecular FormulaC35H54O5
  • Average mass554.800 Da
  • Monoisotopic mass554.397095 Da
  • ChemSpider ID9390096

  • 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

(1R,2R,3S,4R,6S)-3-({(4S,5S)-2,2-Dimethyl-5-[(3E)-3-penten-1-yl]-1,3-dioxolan-4-yl}methyl)-2-{2-[(4-methoxybenzyl)oxy]ethyl}-4-[(6E)-6-octen-1-yl]-7-oxabicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
(1R,2R,3S,4R,6S)-3-({(4S,5S)-2,2-Dimethyl-5-[(3E)-3-penten-1-yl]-1,3-dioxolan-4-yl}methyl)-2-{2-[(4-methoxybenzyl)oxy]ethyl}-4-[(6E)-6-octen-1-yl]-7-oxabicyclo[4.1.0]heptane [ACD/IUPAC Name]
(1R,2R,3S,4R,6S)-3-({(4S,5S)-2,2-Diméthyl-5-[(3E)-3-pentén-1-yl]-1,3-dioxolan-4-yl}méthyl)-2-{2-[(4-méthoxybenzyl)oxy]éthyl}-4-[(6E)-6-octén-1-yl]-7-oxabicyclo[4.1.0]heptane [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane, 3-[[(4S,5S)-2,2-dimethyl-5-[(3E)-3-penten-1-yl]-1,3-dioxolan-4-yl]methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-[(6E)-6-octen-1-yl]-, (1R,2R,3S,4R,6S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 610.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 221.3±27.2 °C
Index of Refraction: 1.502
Molar Refractivity: 163.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 9.22
ACD/LogD (pH 5.5): 8.08
ACD/BCF (pH 5.5): 813323.00
ACD/KOC (pH 5.5): 591746.56
ACD/LogD (pH 7.4): 8.08
ACD/BCF (pH 7.4): 813323.00
ACD/KOC (pH 7.4): 591746.56
Polar Surface Area: 49 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 555.2±3.0 cm3

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