methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate

C17H19NO5 — CID 58218850

IUPACmethyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12COCC(=O)C1C(=O)N(c1c(C)cccc1C)C2
InChIInChI=1S/C17H19NO5/c1-10-5-4-6-11(2)14(10)18-8-17(16(21)22-3)9-23-7-12(19)13(17)15(18)20/h4-6,13H,7-9H2,1-3H3
InChIKeyOKZKREZABPRFIJ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.02
Rot. Bonds2

About methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate

methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate (PubChem CID 58218850) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate
PubChem CID58218850
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12COCC(=O)C1C(=O)N(c1c(C)cccc1C)C2
InChIInChI=1S/C17H19NO5/c1-10-5-4-6-11(2)14(10)18-8-17(16(21)22-3)9-23-7-12(19)13(17)15(18)20/h4-6,13H,7-9H2,1-3H3
InChIKeyOKZKREZABPRFIJ-UHFFFAOYSA-N
XLogP1.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate (CID 58218850) is methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate is COC(=O)C12COCC(=O)C1C(=O)N(c1c(C)cccc1C)C2.
What is the InChIKey of methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is OKZKREZABPRFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-5-4-6-11(2)14(10)18-8-17(16(21)22-3)9-23-7-12(19)13(17)15(18)20/h4-6,13H,7-9H2,1-3H3.
What are the key properties of methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate?
methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 58218850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).