ChemSpider 2D Image | Crassostreaxanthin A | C40H54O4

Crassostreaxanthin A

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID10474678
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-Dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-3,7,12,16-tetramethyl-3,5,7,9,11,13,15-octadecaheptaen-1 7-in-2-on [German] [ACD/IUPAC Name]
(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-Dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-3,7,12,16-tetramethyl-3,5,7,9,11,13,15-octadecaheptaen-1 7-yn-2-one [ACD/IUPAC Name]
(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-Diméthyl-5-(2-oxopropyl)tétrahydro-2-furanyl]-18-[(4R)-4-hydroxy-2,6,6-triméthyl-1-cyclohexén-1-yl]-3,7,12,16-tétraméthyl-3,5,7,9,11,13,15-octadécaheptaén-1 7-yn-2-one [French] [ACD/IUPAC Name]
3,5,7,9,11,13,15-Octadecaheptaen-17-yn-2-one, 18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-3,7,12,16-tetramethyl-1-[(2S,3R,5R)-tetrahydro-2,3-dimethyl-5-(2-oxopropyl)-2-furanyl]-, (3E,5E,7E,9 E,11E,13E,15E)- [ACD/Index Name]
Crassostreaxanthin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 733.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.3±6.0 kJ/mol
Flash Point: 217.3±26.4 °C
Index of Refraction: 1.552
Molar Refractivity: 182.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 8.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 716427.38
ACD/LogD (pH 7.4): 8.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 716427.38
Polar Surface Area: 64 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 571.0±5.0 cm3

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