12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate

C15H17NO6 — CID 14040084

IUPAC12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate
SMILESCCOC(=O)N1C2CCC1c1cc(C(=O)OC)c(=O)oc1C2
InChIInChI=1S/C15H17NO6/c1-3-21-15(19)16-8-4-5-11(16)9-7-10(13(17)20-2)14(18)22-12(9)6-8/h7-8,11H,3-6H2,1-2H3
InChIKeyNXBDGNJTWPYPME-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.64
Rot. Bonds2

About 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate

12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate (PubChem CID 14040084) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate.

Molecular Properties

Compound Name12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate
PubChem CID14040084
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate
SMILESCCOC(=O)N1C2CCC1c1cc(C(=O)OC)c(=O)oc1C2
InChIInChI=1S/C15H17NO6/c1-3-21-15(19)16-8-4-5-11(16)9-7-10(13(17)20-2)14(18)22-12(9)6-8/h7-8,11H,3-6H2,1-2H3
InChIKeyNXBDGNJTWPYPME-UHFFFAOYSA-N
XLogP1.64
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate?
The IUPAC name of 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate (CID 14040084) is 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate.
What is the SMILES notation for 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate?
The canonical SMILES for 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate is CCOC(=O)N1C2CCC1c1cc(C(=O)OC)c(=O)oc1C2.
What is the InChIKey of 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate?
The InChIKey is NXBDGNJTWPYPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-3-21-15(19)16-8-4-5-11(16)9-7-10(13(17)20-2)14(18)22-12(9)6-8/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate?
12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate has a molecular weight of 307.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate is sourced from PubChem (CID 14040084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).