methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate

C12H12O6 — CID 67724622

IUPACmethyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
SMILESCOC(=O)C1CC2=C(C(=O)C=CC2=O)C(OC)O1
InChIInChI=1S/C12H12O6/c1-16-11(15)9-5-6-7(13)3-4-8(14)10(6)12(17-2)18-9/h3-4,9,12H,5H2,1-2H3
InChIKeyYBYRZRGNKJDLGB-UHFFFAOYSA-N
MW252.22 g/mol
LogP-0.07
Rot. Bonds2

About methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate

methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate (PubChem CID 67724622) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
PubChem CID67724622
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namemethyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
SMILESCOC(=O)C1CC2=C(C(=O)C=CC2=O)C(OC)O1
InChIInChI=1S/C12H12O6/c1-16-11(15)9-5-6-7(13)3-4-8(14)10(6)12(17-2)18-9/h3-4,9,12H,5H2,1-2H3
InChIKeyYBYRZRGNKJDLGB-UHFFFAOYSA-N
XLogP-0.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate?
The IUPAC name of methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate (CID 67724622) is methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate.
What is the SMILES notation for methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate?
The canonical SMILES for methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate is COC(=O)C1CC2=C(C(=O)C=CC2=O)C(OC)O1.
What is the InChIKey of methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate?
The InChIKey is YBYRZRGNKJDLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-11(15)9-5-6-7(13)3-4-8(14)10(6)12(17-2)18-9/h3-4,9,12H,5H2,1-2H3.
What are the key properties of methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate?
methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate has a molecular weight of 252.22 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate is sourced from PubChem (CID 67724622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).