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124596-86-7 | 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-
CAS No: 124596-86-7 Catalog No: AG000MG4 MDL No:
Product Description
Catalog Number:
AG000MG4
Chemical Name:
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-
CAS Number:
124596-86-7
Molecular Formula:
C21H20O6
Molecular Weight:
368.3799
IUPAC Name:
5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
InChI:
InChI=1S/C21H20O6/c1-11(2)4-6-13-15(22)9-18-19(20(13)24)21(25)14(10-27-18)12-5-7-17(26-3)16(23)8-12/h4-5,7-10,22-24H,6H2,1-3H3
InChI Key:
YQEPOQVRUDADPH-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C
Properties
Complexity:
608
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.126g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
368.385g/mol
Monoisotopic Mass:
368.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Cytotoxic activity of low molecular weight polyphenols against human oral tumor cell lines. | Anticancer research 20000101 |
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