ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate

C18H15NO6 — CID 122221541

IUPACethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate
SMILESCCOC(=O)[C@]12C(=O)OC[C@H]1CNC1=C2C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO6/c1-2-24-16(22)18-9(8-25-17(18)23)7-19-13-12(18)14(20)10-5-3-4-6-11(10)15(13)21/h3-6,9,19H,2,7-8H2,1H3/t9-,18+/m1/s1
InChIKeyNEKDCEIQVYVIRH-LZVRBXCZSA-N
MW341.32 g/mol
LogP0.65
Rot. Bonds2

About ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate

ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate (PubChem CID 122221541) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate
PubChem CID122221541
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Nameethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate
SMILESCCOC(=O)[C@]12C(=O)OC[C@H]1CNC1=C2C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO6/c1-2-24-16(22)18-9(8-25-17(18)23)7-19-13-12(18)14(20)10-5-3-4-6-11(10)15(13)21/h3-6,9,19H,2,7-8H2,1H3/t9-,18+/m1/s1
InChIKeyNEKDCEIQVYVIRH-LZVRBXCZSA-N
XLogP0.65
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate?
The IUPAC name of ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate (CID 122221541) is ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate?
The canonical SMILES for ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate is CCOC(=O)[C@]12C(=O)OC[C@H]1CNC1=C2C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate?
The InChIKey is NEKDCEIQVYVIRH-LZVRBXCZSA-N. The full InChI is InChI=1S/C18H15NO6/c1-2-24-16(22)18-9(8-25-17(18)23)7-19-13-12(18)14(20)10-5-3-4-6-11(10)15(13)21/h3-6,9,19H,2,7-8H2,1H3/t9-,18+/m1/s1.
What are the key properties of ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate?
ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate is sourced from PubChem (CID 122221541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).