ChemSpider 2D Image | Crassostreaxanthin A acetate | C42H56O5

Crassostreaxanthin A acetate

  • Molecular FormulaC42H56O5
  • Average mass640.891 Da
  • Monoisotopic mass640.412781 Da
  • ChemSpider ID29272852

  • 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

(1R)-4-{(3E,5E,7E,9E,11E,13E,15E)-18-[(2S,3R,5R)-2,3-Dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-3,7,12,16-tetramethyl-17-oxo-3,5,7,9,11,13,15-octadecaheptaen-1-in-1-yl}-3,5,5-trimethyl-3-cyclohexen -1-yl-acetat [German] [ACD/IUPAC Name]
(1R)-4-{(3E,5E,7E,9E,11E,13E,15E)-18-[(2S,3R,5R)-2,3-Dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-3,7,12,16-tetramethyl-17-oxo-3,5,7,9,11,13,15-octadecaheptaen-1-yn-1-yl}-3,5,5-trimethyl-3-cyclohexen -1-yl acetate [ACD/IUPAC Name]
3,5,7,9,11,13,15-Octadecaheptaen-17-yn-2-one, 18-[(4R)-4-(acetyloxy)-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,9E,11E,13E,15E)- [ACD/Index Name]
Acétate de (1R)-4-{(3E,5E,7E,9E,11E,13E,15E)-18-[(2S,3R,5R)-2,3-diméthyl-5-(2-oxopropyl)tétrahydro-2-furanyl]-3,7,12,16-tétraméthyl-17-oxo-3,5,7,9,11,13,15-octadécaheptaén-1-yn-1-yl}-3,5,5-triméthyl-3 -cyclohexén-1-yle [French] [ACD/IUPAC Name]
Crassostreaxanthin A acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 739.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 295.7±32.9 °C
Index of Refraction: 1.544
Molar Refractivity: 192.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 9.58
ACD/LogD (pH 5.5): 8.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1749220.63
ACD/LogD (pH 7.4): 8.94
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1749220.63
Polar Surface Area: 70 Å2
Polarizability: 76.2±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 608.5±5.0 cm3

Click to predict properties on the Chemicalize site


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