2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid

C12H10O6 — CID 5498524

IUPAC2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C12H10O6/c1-5-6-2-3-8(13)10(16)11(6)18-12(17)7(5)4-9(14)15/h2-3,13,16H,4H2,1H3,(H,14,15)
InChIKeyQCYGFCYJOHAJMS-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.14
Rot. Bonds2

About 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid

2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid (PubChem CID 5498524) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
PubChem CID5498524
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C12H10O6/c1-5-6-2-3-8(13)10(16)11(6)18-12(17)7(5)4-9(14)15/h2-3,13,16H,4H2,1H3,(H,14,15)
InChIKeyQCYGFCYJOHAJMS-UHFFFAOYSA-N
XLogP1.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 91552092
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 6237197
N-(2-chloro-4-methylphenyl)-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6237267
4,7,8-trihydroxy-3-methylchromen-2-one
CID 57357781
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 6237344
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 6222296
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40816265
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one
CID 6237038
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid?
The IUPAC name of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid (CID 5498524) is 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid.
What is the SMILES notation for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid?
The canonical SMILES for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid?
The InChIKey is QCYGFCYJOHAJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-5-6-2-3-8(13)10(16)11(6)18-12(17)7(5)4-9(14)15/h2-3,13,16H,4H2,1H3,(H,14,15).
What are the key properties of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid?
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid has a molecular weight of 250.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid is sourced from PubChem (CID 5498524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).