ChemSpider 2D Image | (1S,3R,4R)-3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-ylid ene]-3,5,5-trimethylcyclohexyl acetate | C39H50O7

(1S,3R,4R)-3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-ylid ene]-3,5,5-trimethylcyclohexyl acetate

  • Molecular FormulaC39H50O7
  • Average mass630.810 Da
  • Monoisotopic mass630.355652 Da
  • ChemSpider ID10479850

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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(1S,3R,4R)-3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2(5H)-furanyliden}-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-ylide n]-3,5,5-trimethylcyclohexyl-acetat [German] [ACD/IUPAC Name]
(1S,3R,4R)-3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-ylid ene]-3,5,5-trimethylcyclohexyl acetate [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,8E,10R)-11-[(1R,2R,4S)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene]-3-[(2R,6S,7aR)-2,4,5,6,7,7a-hexahydro-6-hyd roxy-4,4,7a-trimethyl-2-benzofuranyl]-, (5Z)- [ACD/Index Name]
Acétate de (1S,3R,4R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-triméthyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2(5H)-furanylidène}-3,10-diméthyl-1,3,5,7,9-undécapen taén-1-ylidène]-3,5,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
(8R,6'R)-peridinin-5,8-furanoxide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 775.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.7±6.0 kJ/mol
Flash Point: 234.7±26.4 °C
Index of Refraction: 1.580
Molar Refractivity: 180.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16336.04
ACD/KOC (pH 5.5): 36087.58
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16336.04
ACD/KOC (pH 7.4): 36087.58
Polar Surface Area: 102 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 543.6±5.0 cm3

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