1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one

2.1.2 InChI

InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3

2.1.3 InChI Key

YSXFFLGRZJWNFM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 569-80-2

2. 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one

3. 5,4'-dihydroxy-3,6,7-trimethoxyflavone

4. Chembl165509

5. 5,4'-dihydroxy-3,6,7-trimethoxyflavone; 6-hydroxykaempferol 3,6,7-trimethyl Ether

6. 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-chromen-4-one

7. Schembl2217068

8. Dtxsid00205437

9. Bdbm50338973

10. Lmpk12112874

11. Nsc659549

12. Zinc14644952

13. 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4h-1-benzopyran-4-one

14. Akos032948446

15. Nsc-659549

16. Xp161712

17. 3,6,7-trimethyl-6-hydroxykaempferol

18. 5,4''-dihydroxy-3,6,7-trimethoxyflavanone

19. 5-hydroxy-2-(4-hydroxy-phenyl)-3,6,7-trimethoxy-chromen-4-one

20. 4h-1-benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-

21. 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4h-chromen-4-one #

22. 2-(4-hydroxyphenyl)-3,6,7-trimethoxy-5-hydroxy-4h-1-benzopyran-4-one (penduletin)

2.3 Create Date

2005-03-28

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆O₇
Molecular Weight	344.3 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	344.08960285 g/mol
Monoisotopic Mass	344.08960285 g/mol
Topological Polar Surface Area	94.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	524
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Penduletin