methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate

C12H10O6 — CID 44721130

IUPACmethyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1c(O)cc2oc(=O)cc(C)c2c1O
InChIInChI=1S/C12H10O6/c1-5-3-8(14)18-7-4-6(13)10(12(16)17-2)11(15)9(5)7/h3-4,13,15H,1-2H3
InChIKeyRDACMBVOQBOSCE-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.30
Rot. Bonds1

About methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate

methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate (PubChem CID 44721130) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate
PubChem CID44721130
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Namemethyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1c(O)cc2oc(=O)cc(C)c2c1O
InChIInChI=1S/C12H10O6/c1-5-3-8(14)18-7-4-6(13)10(12(16)17-2)11(15)9(5)7/h3-4,13,15H,1-2H3
InChIKeyRDACMBVOQBOSCE-UHFFFAOYSA-N
XLogP1.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
CID 71350381
5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
CID 86288870
methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate
CID 25066754
5,6-diamino-7-hydroxy-4-methylchromen-2-one
CID 171843857
methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate
CID 170989946
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one
CID 15965463
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
5-hydroxy-4-methyl-6-propanoylchromen-2-one
CID 44721131
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate?
The IUPAC name of methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate (CID 44721130) is methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate?
The canonical SMILES for methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate is COC(=O)c1c(O)cc2oc(=O)cc(C)c2c1O.
What is the InChIKey of methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate?
The InChIKey is RDACMBVOQBOSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-5-3-8(14)18-7-4-6(13)10(12(16)17-2)11(15)9(5)7/h3-4,13,15H,1-2H3.
What are the key properties of methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate?
methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate has a molecular weight of 250.21 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate is sourced from PubChem (CID 44721130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).