ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate

C14H14O6 — CID 5381321

IUPACethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O
InChIInChI=1S/C14H14O6/c1-3-19-12(17)6-9-7(2)13-10(16)4-8(15)5-11(13)20-14(9)18/h4-5,15-16H,3,6H2,1-2H3
InChIKeyRDSHEHFDUUPIAW-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.62
Rot. Bonds3

About ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate

ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate (PubChem CID 5381321) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
PubChem CID5381321
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Nameethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O
InChIInChI=1S/C14H14O6/c1-3-19-12(17)6-9-7(2)13-10(16)4-8(15)5-11(13)20-14(9)18/h4-5,15-16H,3,6H2,1-2H3
InChIKeyRDSHEHFDUUPIAW-UHFFFAOYSA-N
XLogP1.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The IUPAC name of ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate (CID 5381321) is ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The canonical SMILES for ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate is CCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O.
What is the InChIKey of ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The InChIKey is RDSHEHFDUUPIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-3-19-12(17)6-9-7(2)13-10(16)4-8(15)5-11(13)20-14(9)18/h4-5,15-16H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate?
ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate has a molecular weight of 278.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 5381321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).