methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

C20H21NO6 — CID 3466312

IUPACmethyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
SMILESCOC(=O)C1C2C=CC3(O2)C1C(=O)N1C(c2ccco2)C(C)C(=O)C(C)C13
InChIInChI=1S/C20H21NO6/c1-9-15(12-5-4-8-26-12)21-17(10(2)16(9)22)20-7-6-11(27-20)13(19(24)25-3)14(20)18(21)23/h4-11,13-15,17H,1-3H3
InChIKeyVEGDJTLZYKPHPF-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.50
Rot. Bonds2

About methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate (PubChem CID 3466312) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
PubChem CID3466312
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namemethyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
SMILESCOC(=O)C1C2C=CC3(O2)C1C(=O)N1C(c2ccco2)C(C)C(=O)C(C)C13
InChIInChI=1S/C20H21NO6/c1-9-15(12-5-4-8-26-12)21-17(10(2)16(9)22)20-7-6-11(27-20)13(19(24)25-3)14(20)18(21)23/h4-11,13-15,17H,1-3H3
InChIKeyVEGDJTLZYKPHPF-UHFFFAOYSA-N
XLogP1.50
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The IUPAC name of methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate (CID 3466312) is methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate.
What is the SMILES notation for methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The canonical SMILES for methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate is COC(=O)C1C2C=CC3(O2)C1C(=O)N1C(c2ccco2)C(C)C(=O)C(C)C13.
What is the InChIKey of methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The InChIKey is VEGDJTLZYKPHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-9-15(12-5-4-8-26-12)21-17(10(2)16(9)22)20-7-6-11(27-20)13(19(24)25-3)14(20)18(21)23/h4-11,13-15,17H,1-3H3.
What are the key properties of methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate is sourced from PubChem (CID 3466312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).