dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate

C14H14N2O7 — CID 102426277

IUPACdimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate
SMILESCOC(=O)C1=[N+]([O-])N2O[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C14H14N2O7/c1-21-12(18)9-11(17)14(13(19)22-2)8-6-3-4-7(5-6)10(8)23-16(14)15(9)20/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-,14-/m1/s1
InChIKeyFGUOKEGLCDWVEN-HUIOKHRCSA-N
MW322.27 g/mol
LogP-1.04
Rot. Bonds2

About dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate

dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate (PubChem CID 102426277) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate
PubChem CID102426277
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Namedimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate
SMILESCOC(=O)C1=[N+]([O-])N2O[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C14H14N2O7/c1-21-12(18)9-11(17)14(13(19)22-2)8-6-3-4-7(5-6)10(8)23-16(14)15(9)20/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-,14-/m1/s1
InChIKeyFGUOKEGLCDWVEN-HUIOKHRCSA-N
XLogP-1.04
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate with MolForge

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Related Compounds

(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one
CID 10402301
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
CID 10538992
dimethyl (1S,2R,3S,4S,5S,8R,9R,10R,11S,12R)-hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadec-6-ene-3,10-dicarboxylate
CID 10758670
methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate
CID 54458575
ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate
CID 98336235
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methoxybenzoate
CID 21071841
methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate
CID 23309923
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
dimethyl (1S,2R,3S,4S,5S,8R,9R,10R,11S,12R)-14,21-dimethoxy-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-6,13,15,17,19,21-hexaene-3,10-dicarboxylate
CID 11272037
dimethyl 14,21-dimethoxy-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-6,13,15,17,19,21-hexaene-3,10-dicarboxylate
CID 72778262
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate (CID 102426277) is dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate is COC(=O)C1=[N+]([O-])N2O[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@]2(C(=O)OC)C1=O.
What is the InChIKey of dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate?
The InChIKey is FGUOKEGLCDWVEN-HUIOKHRCSA-N. The full InChI is InChI=1S/C14H14N2O7/c1-21-12(18)9-11(17)14(13(19)22-2)8-6-3-4-7(5-6)10(8)23-16(14)15(9)20/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-,14-/m1/s1.
What are the key properties of dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate?
dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate has a molecular weight of 322.27 g/mol, XLogP of -1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate is sourced from PubChem (CID 102426277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).