methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate

C20H22O6 — CID 171355294

IUPACmethyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate
SMILESCCc1cc2c(cc1C)C(=O)C1=C(C2=O)C(OC)(C(=O)OC)OC1(C)C
InChIInChI=1S/C20H22O6/c1-7-11-9-13-12(8-10(11)2)16(21)14-15(17(13)22)20(25-6,18(23)24-5)26-19(14,3)4/h8-9H,7H2,1-6H3
InChIKeyUJSHKOCJCAJWEW-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.56
Rot. Bonds3

About methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate

methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate (PubChem CID 171355294) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate
PubChem CID171355294
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namemethyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate
SMILESCCc1cc2c(cc1C)C(=O)C1=C(C2=O)C(OC)(C(=O)OC)OC1(C)C
InChIInChI=1S/C20H22O6/c1-7-11-9-13-12(8-10(11)2)16(21)14-15(17(13)22)20(25-6,18(23)24-5)26-19(14,3)4/h8-9H,7H2,1-6H3
InChIKeyUJSHKOCJCAJWEW-UHFFFAOYSA-N
XLogP2.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate?
The IUPAC name of methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate (CID 171355294) is methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate is CCc1cc2c(cc1C)C(=O)C1=C(C2=O)C(OC)(C(=O)OC)OC1(C)C.
What is the InChIKey of methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate?
The InChIKey is UJSHKOCJCAJWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-7-11-9-13-12(8-10(11)2)16(21)14-15(17(13)22)20(25-6,18(23)24-5)26-19(14,3)4/h8-9H,7H2,1-6H3.
What are the key properties of methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate?
methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate is sourced from PubChem (CID 171355294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).