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ZINC03331967,,, :Molecular Weight338.35392 [g/mol]Molecular FormulaC

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摘 要:ZINC03331967,,, :Molecular Weight338.35392 [g/mol]Molecular FormulaC20H18O5XLogP4H-Bond Donor0H-Bond Acceptor5Rotatable Bond Count6Tautomer Count2Exact Mass338.115424MonoIsotopic Mass338.115424Topological Polar Surface Area61.8Heavy Atom Count25For
[Synonyms]
ZINC03331967


Properties Computed from Structure:Molecular Weight338.35392 [g/mol]Molecular FormulaC20H18O5XLogP4H-Bond Donor0H-Bond Acceptor5Rotatable Bond Count6Tautomer Count2Exact Mass338.115424MonoIsotopic Mass338.115424Topological Polar Surface Area61.8Heavy Atom Count25Formal Charge0Complexity506Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [(3R)-2-oxooxolan-3-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
Canonical SMILES: COC1=CC=CC=C1C=C(C2=CC=CC=C2)C(=O)OC3CCOC3=O
Isomeric SMILES: COC1=CC=CC=C1\C=C(/C2=CC=CC=C2)\C(=O)O[C@@H]3CCOC3=O
InChI: InChI=1/C20H18O5/c1-23-17-10-6-5-9-15(17)13-16(14-7-3-2-4-8-14)19(21)25-
18-11-12-24-20(18)22/h2-10,13,18H,11-12H2,1H3/b16-13+/t18-/m1/s1


Compound Info:CID: 2448047  Create Date: 2005-07-16
Related Compounds:
Same, Connectivity: 6 Links

Similar Compounds: 88 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30672623 - External ID: 1827391
   ZINC ( 1 )
SID: 2861095 - External ID: ZINC03331967

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2861095 - External ID: ZINC03331967

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2448047Molecular Weight338.35392 [g/mol]Molecular FormulaC20H18O5XLogP4H-Bond Donor0H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ZINC03331967,,,   :Molecular Weight338.35392 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight338.35392 [g/mol]
Molecular FormulaC20H18O5
XLogP4
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass338.115424
MonoIsotopic Mass338.115424
Topological Polar Surface Area61.8
Heavy Atom Count25
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(3R)-2-oxooxolan-3-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
Canonical SMILES: COC1=CC=CC=C1C=C(C2=CC=CC=C2)C(=O)OC3CCOC3=O
Isomeric SMILES: COC1=CC=CC=C1\C=C(/C2=CC=CC=C2)\C(=O)O[C@@H]3CCOC3=O
InChI: InChI=1/C20H18O5/c1-23-17-10-6-5-9-15(17)13-16(14-7-3-2-4-8-14)19(21)25-
18-11-12-24-20(18)22/h2-10,13,18H,11-12H2,1H3/b16-13+/t18-/m1/s1

 
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