2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate

C16H11O8- — CID 25201769

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate
SMILESCOc1c(O)cc(O)c2c(=O)c([O-])c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1
InChIKeyZASFHSAGASJGRN-UHFFFAOYSA-M
MW331.26 g/mol
LogP1.36
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate (PubChem CID 25201769) has the molecular formula C16H11O8- and a molecular weight of 331.26 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate
PubChem CID25201769
Molecular FormulaC16H11O8-
Molecular Weight331.26 g/mol
Exact Mass331.05
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate
SMILESCOc1c(O)cc(O)c2c(=O)c([O-])c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1
InChIKeyZASFHSAGASJGRN-UHFFFAOYSA-M
XLogP1.36
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one
CID 14873686
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
CID 15137940
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
CID 46913430
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
CID 163067597
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5281620
3,5,7-trihydroxy-8-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
CID 165142376
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate
CID 74978560
8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 56617277
3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 165142365
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate (CID 25201769) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate is COc1c(O)cc(O)c2c(=O)c([O-])c(-c3ccc(O)c(O)c3)oc12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate?
The InChIKey is ZASFHSAGASJGRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate has a molecular weight of 331.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate is sourced from PubChem (CID 25201769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).