Found 1 result

Search term: IKPXIIIOPXQDHW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2R,4aR,9aR)-7-[(E)-2-{4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-methoxy-5-(methoxymethoxy)phenyl}vinyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-2-ol | C38H52O6

(2R,4aR,9aR)-7-[(E)-2-{4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-methoxy-5-(methoxymethoxy)phenyl}vinyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-2-ol

  • Molecular FormulaC38H52O6
  • Average mass604.816 Da
  • Monoisotopic mass604.376404 Da
  • ChemSpider ID28430007

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,4aR,9aR)-7-[(E)-2-{4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-methoxy-5-(methoxymethoxy)phenyl}vinyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-2-ol [German] [ACD/IUPAC Name]
(2R,4aR,9aR)-7-[(E)-2-{4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-methoxy-5-(methoxymethoxy)phenyl}vinyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-2-ol [ACD/IUPAC Name]
(2R,4aR,9aR)-7-[(E)-2-{4-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-3-méthoxy-5-(méthoxyméthoxy)phényl}vinyl]-5-(hydroxyméthyl)-1,1,4a-triméthyl-2,3,4,4a,9,9a-hexahydro-1H-xanthén-2-ol [French] [ACD/IUPAC Name]
1H-Xanthene-5-methanol, 7-[(E)-2-[4-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-2,3,4,4a,9,9a-hexahydro-2-hydroxy-1,1,4a-trimethyl-, (2R,4aR,9aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 733.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.7±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 182.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 8.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1009017.31
ACD/LogD (pH 7.4): 8.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1009017.31
Polar Surface Area: 77 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 549.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement