diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate

C19H19NO6 — CID 44582525

IUPACdiethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate
SMILESCCOC(=O)c1cc2ccc3c(C(=O)OCC)n(C)c(C)c3c2oc1=O
InChIInChI=1S/C19H19NO6/c1-5-24-17(21)13-9-11-7-8-12-14(16(11)26-18(13)22)10(3)20(4)15(12)19(23)25-6-2/h7-9H,5-6H2,1-4H3
InChIKeyXXJOBPSRXKWGPY-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.95
Rot. Bonds4

About diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate

diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate (PubChem CID 44582525) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate
PubChem CID44582525
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namediethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate
SMILESCCOC(=O)c1cc2ccc3c(C(=O)OCC)n(C)c(C)c3c2oc1=O
InChIInChI=1S/C19H19NO6/c1-5-24-17(21)13-9-11-7-8-12-14(16(11)26-18(13)22)10(3)20(4)15(12)19(23)25-6-2/h7-9H,5-6H2,1-4H3
InChIKeyXXJOBPSRXKWGPY-UHFFFAOYSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate?
The IUPAC name of diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate (CID 44582525) is diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate.
What is the SMILES notation for diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate?
The canonical SMILES for diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate is CCOC(=O)c1cc2ccc3c(C(=O)OCC)n(C)c(C)c3c2oc1=O.
What is the InChIKey of diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate?
The InChIKey is XXJOBPSRXKWGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-5-24-17(21)13-9-11-7-8-12-14(16(11)26-18(13)22)10(3)20(4)15(12)19(23)25-6-2/h7-9H,5-6H2,1-4H3.
What are the key properties of diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate?
diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate has a molecular weight of 357.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate is sourced from PubChem (CID 44582525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).