12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate

C21H19NO9 — CID 155936952

IUPAC12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(C(C(=O)OC)=C1C(=O)OC)c1ccccc1C(=O)N3[C@@H](C)C2=O
InChIInChI=1S/C21H19NO9/c1-5-30-19(27)20-13(17(25)28-3)14(18(26)29-4)21(31-20)12-9-7-6-8-11(12)16(24)22(21)10(2)15(20)23/h6-10H,5H2,1-4H3/t10-,20+,21-/m0/s1
InChIKeyJGESGUGBYDNNQJ-PWUCGIEGSA-N
MW429.38 g/mol
LogP0.24
Rot. Bonds4

About 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate

12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate (PubChem CID 155936952) has the molecular formula C21H19NO9 and a molecular weight of 429.38 g/mol. Its IUPAC name is 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate.

Molecular Properties

Compound Name12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate
PubChem CID155936952
Molecular FormulaC21H19NO9
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(C(C(=O)OC)=C1C(=O)OC)c1ccccc1C(=O)N3[C@@H](C)C2=O
InChIInChI=1S/C21H19NO9/c1-5-30-19(27)20-13(17(25)28-3)14(18(26)29-4)21(31-20)12-9-7-6-8-11(12)16(24)22(21)10(2)15(20)23/h6-10H,5H2,1-4H3/t10-,20+,21-/m0/s1
InChIKeyJGESGUGBYDNNQJ-PWUCGIEGSA-N
XLogP0.24
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate with MolForge

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Related Compounds

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CID 85224942
9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate
CID 10048593
ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
CID 122386021
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 122389598
ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
CID 122386018
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate
CID 23908070
methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 164665873
methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate
CID 15147421
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251

Frequently Asked Questions

What is the IUPAC name of 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate?
The IUPAC name of 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate (CID 155936952) is 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate.
What is the SMILES notation for 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate?
The canonical SMILES for 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate is CCOC(=O)[C@@]12O[C@]3(C(C(=O)OC)=C1C(=O)OC)c1ccccc1C(=O)N3[C@@H](C)C2=O.
What is the InChIKey of 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate?
The InChIKey is JGESGUGBYDNNQJ-PWUCGIEGSA-N. The full InChI is InChI=1S/C21H19NO9/c1-5-30-19(27)20-13(17(25)28-3)14(18(26)29-4)21(31-20)12-9-7-6-8-11(12)16(24)22(21)10(2)15(20)23/h6-10H,5H2,1-4H3/t10-,20+,21-/m0/s1.
What are the key properties of 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate?
12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate has a molecular weight of 429.38 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate is sourced from PubChem (CID 155936952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).