ChemSpider 2D Image | (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-Dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-1-[2,3-dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-3,7,12,16-tetramethyl-3,5,7,9,11,13,15,17-octadecaoctaen -2-one | C40H56O5

(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-Dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-1-[2,3-dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-3,7,12,16-tetramethyl-3,5,7,9,11,13,15,17-octadecaoctaen -2-one

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID9860639

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-Dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-1-[2,3-dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-3,7,12,16-tetramethyl-3,5,7,9,11,13,15,17-octadecaoctaen -2-on [German] [ACD/IUPAC Name]
(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-Dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-1-[2,3-dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-3,7,12,16-tetramethyl-3,5,7,9,11,13,15,17-octadecaoctaen -2-one [ACD/IUPAC Name]
(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-Dihydroxy-2,6,6-triméthyl-1-cyclohexén-1-yl]-1-[2,3-diméthyl-5-(2-oxopropyl)tétrahydro-2-furanyl]-3,7,12,16-tétraméthyl-3,5,7,9,11,13,15,17-octadécaoctaén -2-one [French] [ACD/IUPAC Name]
3,5,7,9,11,13,15,17-Octadecaoctaen-2-one, 18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-3,7,12,16-tetramethyl-1-[tetrahydro-2,3-dimethyl-5-(2-oxopropyl)-2-furanyl]-, (3E,5E,7E,9E,11E,13 E,15E,17E)- [ACD/Index Name]
tetrahydroxy-§,k-caroten-6'-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 753.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.3±6.0 kJ/mol
Flash Point: 222.8±26.4 °C
Index of Refraction: 1.550
Molar Refractivity: 189.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 202703.34
ACD/KOC (pH 5.5): 218890.38
ACD/LogD (pH 7.4): 7.28
ACD/BCF (pH 7.4): 202703.34
ACD/KOC (pH 7.4): 218890.38
Polar Surface Area: 84 Å2
Polarizability: 75.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 594.6±3.0 cm3

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