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139101-67-0 | 1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-
CAS No: 139101-67-0 Catalog No: AG001A9K MDL No:
Product Description
Catalog Number:
AG001A9K
Chemical Name:
1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-
CAS Number:
139101-67-0
Molecular Formula:
C15H16O4
Molecular Weight:
260.2851
IUPAC Name:
5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol
InChI:
InChI=1S/C15H16O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3
InChI Key:
KPFFMALTIRFAHW-UHFFFAOYSA-N
SMILES:
COc1cc(CCc2cc(O)cc(c2)O)ccc1O
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.105g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
260.289g/mol
Monoisotopic Mass:
260.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Phenolic compounds with radical scavenging and cyclooxygenase-2 (COX-2) inhibitory activities from Dioscorea opposita. | Bioorganic & medicinal chemistry 20090401 |
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