methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate

C15H17NO5 — CID 98044866

IUPACmethyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N[C@]2(C)C[C@@H]1c1cccc(OC)c1O2
InChIInChI=1S/C15H17NO5/c1-15-7-9(11(13(17)16-15)14(18)20-3)8-5-4-6-10(19-2)12(8)21-15/h4-6,9,11H,7H2,1-3H3,(H,16,17)/t9-,11+,15+/m1/s1
InChIKeyGGLBKENEATUYDU-VPJDZLOFSA-N
MW291.30 g/mol
LogP1.20
Rot. Bonds2

About methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate

methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate (PubChem CID 98044866) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
PubChem CID98044866
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N[C@]2(C)C[C@@H]1c1cccc(OC)c1O2
InChIInChI=1S/C15H17NO5/c1-15-7-9(11(13(17)16-15)14(18)20-3)8-5-4-6-10(19-2)12(8)21-15/h4-6,9,11H,7H2,1-3H3,(H,16,17)/t9-,11+,15+/m1/s1
InChIKeyGGLBKENEATUYDU-VPJDZLOFSA-N
XLogP1.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate (CID 98044866) is methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate is COC(=O)[C@@H]1C(=O)N[C@]2(C)C[C@@H]1c1cccc(OC)c1O2.
What is the InChIKey of methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate?
The InChIKey is GGLBKENEATUYDU-VPJDZLOFSA-N. The full InChI is InChI=1S/C15H17NO5/c1-15-7-9(11(13(17)16-15)14(18)20-3)8-5-4-6-10(19-2)12(8)21-15/h4-6,9,11H,7H2,1-3H3,(H,16,17)/t9-,11+,15+/m1/s1.
What are the key properties of methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate?
methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 98044866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).