4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate

C17H13O8- — CID 90658078

IUPAC4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(O)c1[O-]
InChIInChI=1S/C17H14O8/c1-23-12-4-7(3-10(20)14(12)21)16-17(24-2)15(22)13-9(19)5-8(18)6-11(13)25-16/h3-6,18-21H,1-2H3/p-1
InChIKeyZMQFEBINFTWTLH-UHFFFAOYSA-M
MW345.28 g/mol
LogP1.67
Rot. Bonds3

About 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate

4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate (PubChem CID 90658078) has the molecular formula C17H13O8- and a molecular weight of 345.28 g/mol. Its IUPAC name is 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate.

Molecular Properties

Compound Name4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
PubChem CID90658078
Molecular FormulaC17H13O8-
Molecular Weight345.28 g/mol
Exact Mass345.06
IUPAC Name4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(O)c1[O-]
InChIInChI=1S/C17H14O8/c1-23-12-4-7(3-10(20)14(12)21)16-17(24-2)15(22)13-9(19)5-8(18)6-11(13)25-16/h3-6,18-21H,1-2H3/p-1
InChIKeyZMQFEBINFTWTLH-UHFFFAOYSA-M
XLogP1.67
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
7-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,6-trimethoxychromen-4-one
CID 5316815
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
CID 173104909
2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 74978437
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one
CID 91016864
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 5315127
5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 171457615
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one
CID 161246973
3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 162918736

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate?
The IUPAC name of 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate (CID 90658078) is 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate.
What is the SMILES notation for 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate?
The canonical SMILES for 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(O)c1[O-].
What is the InChIKey of 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate?
The InChIKey is ZMQFEBINFTWTLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14O8/c1-23-12-4-7(3-10(20)14(12)21)16-17(24-2)15(22)13-9(19)5-8(18)6-11(13)25-16/h3-6,18-21H,1-2H3/p-1.
What are the key properties of 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate?
4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate has a molecular weight of 345.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate is sourced from PubChem (CID 90658078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).