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IIIM-290 50mg

CAT: 0628-A19222-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19222-50Size:50 mg
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CAS Number
2213468-64-3

Chemical Information

2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CAS Number2213468-64-3
PubChem CID137628639
IUPAC Name2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
Molecular FormulaC23H21Cl2NO5
Molecular Weight462.3
XLogP4.5
Topological Polar Surface Area90.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity721
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)/C=C/C4=C(C=CC=C4Cl)Cl)O)O
InChI
InChI=1S/C23H21Cl2NO5/c1-26-8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(31-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+/t14-,20+/m0/s1
InChIKey
NFTJDXGFOUFNKG-UGBNQVSOSA-N
Chemical Structure
2D Structure
2D structure of 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CAS: 2213468-64-3
CID: 137628639
Formula: C23H21Cl2NO5
MW: 462.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.3
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass461.0796782
Monoisotopic Mass461.0796782
Topological Polar Surface Area90.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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