ChemSpider 2D Image | Methyl (1S,3E)-3-[hydroxy(methoxy)methylene]-6,7,8-trimethoxy-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-2-naphthalenecarboxylate | C26H30O11

Methyl (1S,3E)-3-[hydroxy(methoxy)methylene]-6,7,8-trimethoxy-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-2-naphthalenecarboxylate

  • Molecular FormulaC26H30O11
  • Average mass518.510 Da
  • Monoisotopic mass518.178833 Da
  • ChemSpider ID4533623

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(1S,3E)-3-[Hydroxy(méthoxy)méthylène]-6,7,8-triméthoxy-4-oxo-1-(3,4,5-triméthoxyphényl)-1,2,3,4-tétrahydro-2-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-3-(hydroxymethoxymethylene)-6,7,8-trimethoxy-4-oxo-1-(3,4,5-trimethoxyphenyl)-, methyl ester, (1S,3E)- [ACD/Index Name]
Methyl (1S,3E)-3-[hydroxy(methoxy)methylene]-6,7,8-trimethoxy-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-2-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(1S,3E)-3-[hydroxy(methoxy)methylen]-6,7,8-trimethoxy-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-2-naphthalincarboxylat [German] [ACD/IUPAC Name]

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

NCI60_005747 [DBID]
NSC619219 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 193.7±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 4.95
ACD/KOC (pH 5.5): 55.36
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 407.8±3.0 cm3

Click to predict properties on the Chemicalize site


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