methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate

C11H10O5 — CID 7443223

IUPACmethyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
SMILESCOC(=O)[C@]1(O)CC(=O)c2ccccc2O1
InChIInChI=1S/C11H10O5/c1-15-10(13)11(14)6-8(12)7-4-2-3-5-9(7)16-11/h2-5,14H,6H2,1H3/t11-/m0/s1
InChIKeyDPSIHCONTBDLJL-NSHDSACASA-N
MW222.20 g/mol
LogP0.51
Rot. Bonds1

About methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate

methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate (PubChem CID 7443223) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
PubChem CID7443223
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Namemethyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
SMILESCOC(=O)[C@]1(O)CC(=O)c2ccccc2O1
InChIInChI=1S/C11H10O5/c1-15-10(13)11(14)6-8(12)7-4-2-3-5-9(7)16-11/h2-5,14H,6H2,1H3/t11-/m0/s1
InChIKeyDPSIHCONTBDLJL-NSHDSACASA-N
XLogP0.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[2-(4-chlorophenyl)ethynyl]-4-oxo-3H-chromene-2-carboxylate
CID 162778595
methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate
CID 162778641
ethyl 2-hydroxy-4-oxo-3H-benzo[g]chromene-2-carboxylate
CID 14376499
2,2-dimethyl-3H-chromen-4-one;ethane
CID 90690524
(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one
CID 124578802
dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
CID 101464223
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
1'-methylspiro[3H-chromene-2,4'-piperidin-1-ium]-4-one
CID 7219629
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585903
1'-(1-acetylpiperidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734267

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate?
The IUPAC name of methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate (CID 7443223) is methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate?
The canonical SMILES for methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate is COC(=O)[C@]1(O)CC(=O)c2ccccc2O1.
What is the InChIKey of methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate?
The InChIKey is DPSIHCONTBDLJL-NSHDSACASA-N. The full InChI is InChI=1S/C11H10O5/c1-15-10(13)11(14)6-8(12)7-4-2-3-5-9(7)16-11/h2-5,14H,6H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate?
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate has a molecular weight of 222.20 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate is sourced from PubChem (CID 7443223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).