ethyl (4-methyl-2-oxochromen-6-yl) carbonate

C13H12O5 — CID 704700

IUPACethyl (4-methyl-2-oxochromen-6-yl) carbonate
SMILESCCOC(=O)Oc1ccc2oc(=O)cc(C)c2c1
InChIInChI=1S/C13H12O5/c1-3-16-13(15)17-9-4-5-11-10(7-9)8(2)6-12(14)18-11/h4-7H,3H2,1-2H3
InChIKeyOSHFELFZGMFHGJ-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.64
Rot. Bonds2

About ethyl (4-methyl-2-oxochromen-6-yl) carbonate

ethyl (4-methyl-2-oxochromen-6-yl) carbonate (PubChem CID 704700) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is ethyl (4-methyl-2-oxochromen-6-yl) carbonate.

Molecular Properties

Compound Nameethyl (4-methyl-2-oxochromen-6-yl) carbonate
PubChem CID704700
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Nameethyl (4-methyl-2-oxochromen-6-yl) carbonate
SMILESCCOC(=O)Oc1ccc2oc(=O)cc(C)c2c1
InChIInChI=1S/C13H12O5/c1-3-16-13(15)17-9-4-5-11-10(7-9)8(2)6-12(14)18-11/h4-7H,3H2,1-2H3
InChIKeyOSHFELFZGMFHGJ-UHFFFAOYSA-N
XLogP2.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
4-Methylcoumarin
CID 11833
Methylcoumarin (mixed isomers)
CID 17130
6-hydroxy-2H-chromen-2-one
CID 99477
7-Methylcoumarin
CID 17131
6-Methoxycoumarin
CID 11240776
4-Allyloxycoumarin
CID 5133468
Methyl 2-oxo-2H-1-benzopyran-3-carboxylate
CID 30553
8-Methoxychromen-2-one
CID 520130
6-Hydroxy-4-methyl-2-benzopyrone
CID 75409
6-methoxy-2-oxo-2H-chromene-3-carboxylic acid
CID 711717
6-Methoxy-4-methylcoumarin
CID 223821

Frequently Asked Questions

What is the IUPAC name of ethyl (4-methyl-2-oxochromen-6-yl) carbonate?
The IUPAC name of ethyl (4-methyl-2-oxochromen-6-yl) carbonate (CID 704700) is ethyl (4-methyl-2-oxochromen-6-yl) carbonate.
What is the SMILES notation for ethyl (4-methyl-2-oxochromen-6-yl) carbonate?
The canonical SMILES for ethyl (4-methyl-2-oxochromen-6-yl) carbonate is CCOC(=O)Oc1ccc2oc(=O)cc(C)c2c1.
What is the InChIKey of ethyl (4-methyl-2-oxochromen-6-yl) carbonate?
The InChIKey is OSHFELFZGMFHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-16-13(15)17-9-4-5-11-10(7-9)8(2)6-12(14)18-11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl (4-methyl-2-oxochromen-6-yl) carbonate?
ethyl (4-methyl-2-oxochromen-6-yl) carbonate has a molecular weight of 248.23 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-methyl-2-oxochromen-6-yl) carbonate is sourced from PubChem (CID 704700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).