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124596-89-0 | 4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-, (2S)-
CAS No: 124596-89-0 Catalog No: AG000MG2 MDL No:
Product Description
Catalog Number:
AG000MG2
Chemical Name:
4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-, (2S)-
CAS Number:
124596-89-0
Molecular Formula:
C25H28O6
Molecular Weight:
424.4862
IUPAC Name:
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
InChI:
InChI=1S/C25H28O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3
InChI Key:
HCBKENVWCDLQOA-UHFFFAOYSA-N
SMILES:
CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C
Properties
Complexity:
692
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
424.189g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
424.493g/mol
Monoisotopic Mass:
424.189g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
Literature
| Title | Journal |
|---|---|
| Cytotoxic activity of low molecular weight polyphenols against human oral tumor cell lines. | Anticancer research 20000101 |
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