methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate

C17H14O6 — CID 23243508

IUPACmethyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate
SMILESCOC(=O)C(O)Cc1cc2ccc3c(O)cccc3c2oc1=O
InChIInChI=1S/C17H14O6/c1-22-17(21)14(19)8-10-7-9-5-6-11-12(3-2-4-13(11)18)15(9)23-16(10)20/h2-7,14,18-19H,8H2,1H3
InChIKeyQGBMSSCURQPGIS-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate

methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate (PubChem CID 23243508) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate
PubChem CID23243508
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Namemethyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate
SMILESCOC(=O)C(O)Cc1cc2ccc3c(O)cccc3c2oc1=O
InChIInChI=1S/C17H14O6/c1-22-17(21)14(19)8-10-7-9-5-6-11-12(3-2-4-13(11)18)15(9)23-16(10)20/h2-7,14,18-19H,8H2,1H3
InChIKeyQGBMSSCURQPGIS-UHFFFAOYSA-N
XLogP1.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834
methyl 3-(2-chloro-3-fluorophenyl)-2-hydroxypropanoate
CID 112653100
3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one
CID 171935946
methyl 8-hydroxy-2-oxochromene-3-carboxylate
CID 121222040
methyl (2S)-3-(furan-2-yl)-2-hydroxypropanoate
CID 15638338
acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate
CID 139612906
8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one
CID 1263976
3-(2-hydroxypropyl)pyrano[3,2-c]chromene-2,5-dione
CID 110273264
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
methyl 3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropanoate
CID 69245767
methyl (2S)-2-amino-2-(4-hydroxynaphthalen-1-yl)acetate;hydrochloride
CID 171208922
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate?
The IUPAC name of methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate (CID 23243508) is methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate?
The canonical SMILES for methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate is COC(=O)C(O)Cc1cc2ccc3c(O)cccc3c2oc1=O.
What is the InChIKey of methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate?
The InChIKey is QGBMSSCURQPGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-22-17(21)14(19)8-10-7-9-5-6-11-12(3-2-4-13(11)18)15(9)23-16(10)20/h2-7,14,18-19H,8H2,1H3.
What are the key properties of methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate?
methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate has a molecular weight of 314.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate is sourced from PubChem (CID 23243508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).