2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid

C12H10O6 — CID 5390106

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IUPAC2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid
SMILESCc1cc(=O)oc2cc(O)c(OCC(=O)O)cc12
InChIInChI=1S/C12H10O6/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)
InChIKeyVVDLFTOOMLZFRO-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.27
Rot. Bonds3

About 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid

2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid (PubChem CID 5390106) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid
PubChem CID5390106
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid
SMILESCc1cc(=O)oc2cc(O)c(OCC(=O)O)cc12
InChIInChI=1S/C12H10O6/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)
InChIKeyVVDLFTOOMLZFRO-UHFFFAOYSA-N
XLogP1.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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Scoparone
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4-Methylesculetin
CID 5319502
Esculin
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4-Hydroxy-3,5-dimethoxycinnamic acid
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7,8-Dihydroxy-4-methylcoumarin
CID 5355836
Sinapic acid
CID 10743
Isoscopoletin
CID 69894
5-Hydroxyferulic acid
CID 446834
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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid?
The IUPAC name of 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid (CID 5390106) is 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid.
What is the SMILES notation for 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid?
The canonical SMILES for 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid is Cc1cc(=O)oc2cc(O)c(OCC(=O)O)cc12.
What is the InChIKey of 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid?
The InChIKey is VVDLFTOOMLZFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15).
What are the key properties of 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid?
2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid has a molecular weight of 250.21 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid is sourced from PubChem (CID 5390106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).