ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate

C12H10O7 — CID 71350381

IUPACethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
SMILESCCOC(=O)c1c(O)cc2oc(=O)cc(O)c2c1O
InChIInChI=1S/C12H10O7/c1-2-18-12(17)10-5(13)3-7-9(11(10)16)6(14)4-8(15)19-7/h3-4,13-14,16H,2H2,1H3
InChIKeyPXPLWDFHEMPLOG-UHFFFAOYSA-N
MW266.20 g/mol
LogP1.09
Rot. Bonds2

About ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate

ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate (PubChem CID 71350381) has the molecular formula C12H10O7 and a molecular weight of 266.20 g/mol. Its IUPAC name is ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
PubChem CID71350381
Molecular FormulaC12H10O7
Molecular Weight266.20 g/mol
Exact Mass266.04
IUPAC Nameethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
SMILESCCOC(=O)c1c(O)cc2oc(=O)cc(O)c2c1O
InChIInChI=1S/C12H10O7/c1-2-18-12(17)10-5(13)3-7-9(11(10)16)6(14)4-8(15)19-7/h3-4,13-14,16H,2H2,1H3
InChIKeyPXPLWDFHEMPLOG-UHFFFAOYSA-N
XLogP1.09
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate
CID 44721130
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate
CID 70822687
5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
CID 86288870
6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one
CID 15965463
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042
ethyl 6-ethoxy-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 19861186
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
ethyl 3-oxobenzo[f]chromene-1-carboxylate
CID 11161494
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
5,6-diamino-7-hydroxy-4-methylchromen-2-one
CID 171843857

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate?
The IUPAC name of ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate (CID 71350381) is ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate.
What is the SMILES notation for ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate?
The canonical SMILES for ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate is CCOC(=O)c1c(O)cc2oc(=O)cc(O)c2c1O.
What is the InChIKey of ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate?
The InChIKey is PXPLWDFHEMPLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7/c1-2-18-12(17)10-5(13)3-7-9(11(10)16)6(14)4-8(15)19-7/h3-4,13-14,16H,2H2,1H3.
What are the key properties of ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate?
ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate has a molecular weight of 266.20 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate is sourced from PubChem (CID 71350381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).