ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate

C14H16O6 — CID 139835190

IUPACethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
SMILESCCOC(=O)C1OCC(=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C14H16O6/c1-4-19-14(16)13-9-6-12(18-3)11(17-2)5-8(9)10(15)7-20-13/h5-6,13H,4,7H2,1-3H3
InChIKeyJFTSBLJXYROKOS-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.52
Rot. Bonds4

About ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate

ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate (PubChem CID 139835190) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
PubChem CID139835190
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Nameethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
SMILESCCOC(=O)C1OCC(=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C14H16O6/c1-4-19-14(16)13-9-6-12(18-3)11(17-2)5-8(9)10(15)7-20-13/h5-6,13H,4,7H2,1-3H3
InChIKeyJFTSBLJXYROKOS-UHFFFAOYSA-N
XLogP1.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylic acid
CID 139835192
ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
CID 76526167
5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
CID 13221162
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
ethyl 2-(5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 170367856
ethyl 4-formyl-3-oxooxolane-2-carboxylate
CID 175383878
5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 605781
(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 18445644
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
ethyl (2R,4S)-4-amino-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15480678
ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate
CID 42625095
ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate (CID 139835190) is ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate is CCOC(=O)C1OCC(=O)c2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate?
The InChIKey is JFTSBLJXYROKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-4-19-14(16)13-9-6-12(18-3)11(17-2)5-8(9)10(15)7-20-13/h5-6,13H,4,7H2,1-3H3.
What are the key properties of ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate?
ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate is sourced from PubChem (CID 139835190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).