ChemSpider 2D Image | (1S,3R)-3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2S,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-ylidene ]-3,5,5-trimethylcyclohexyl acetate | C39H50O7

(1S,3R)-3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2S,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-ylidene ]-3,5,5-trimethylcyclohexyl acetate

  • Molecular FormulaC39H50O7
  • Average mass630.810 Da
  • Monoisotopic mass630.355652 Da
  • ChemSpider ID34981654

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,3R)-3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2S,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-yliden]- 3,5,5-trimethylcyclohexyl-acetat [German] [ACD/IUPAC Name]
(1S,3R)-3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2S,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-ylidene ]-3,5,5-trimethylcyclohexyl acetate [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene]-3-[(2S,6S,7aR)-2,4,5,6,7,7a-hexahydro-6-hydroxy-4, 4,7a-trimethyl-2-benzofuranyl]-, (5Z)- [ACD/Index Name]
Acétate de (1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(2S,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-undécapentaé n-1-ylidène]-3,5,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
(3S,5R,6S,8S,3'S,5'R,6'S)-5,8-Epoxy-3'-ethanoyloxy-3,5'-dihydroxy-5,6,5',6'-tetrahydro-6',7'-didehydro-12',13',20'-trinor-β,β-caroten-19,11-olide
Nor-peridinin2

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

Click to predict properties on the Chemicalize site


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