ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate

C29H34N2O8 — CID 100965913

IUPACethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate
SMILESCCOC(=O)C12OC3(C(=C1OC(=O)C(C)(C)C)CCN3C(=O)C(C)(C)C)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C29H34N2O8/c1-8-37-25(36)28-18-19(22(33)31(21(18)32)16-12-10-9-11-13-16)29(39-28)17(20(28)38-24(35)27(5,6)7)14-15-30(29)23(34)26(2,3)4/h9-13,18-19H,8,14-15H2,1-7H3
InChIKeyOIIJRCRECLECHZ-UHFFFAOYSA-N
MW538.60 g/mol
LogP2.96
Rot. Bonds4

About ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate

ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate (PubChem CID 100965913) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate
PubChem CID100965913
Molecular FormulaC29H34N2O8
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC Nameethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate
SMILESCCOC(=O)C12OC3(C(=C1OC(=O)C(C)(C)C)CCN3C(=O)C(C)(C)C)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C29H34N2O8/c1-8-37-25(36)28-18-19(22(33)31(21(18)32)16-12-10-9-11-13-16)29(39-28)17(20(28)38-24(35)27(5,6)7)14-15-30(29)23(34)26(2,3)4/h9-13,18-19H,8,14-15H2,1-7H3
InChIKeyOIIJRCRECLECHZ-UHFFFAOYSA-N
XLogP2.96
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
CID 10500219
10-O-tert-butyl 7-O-ethyl (1R,2R,6S,7S,10R)-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7,10-dicarboxylate
CID 10576306
ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate
CID 15484696
ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 15202325
ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate
CID 10814855
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 134925582
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
CID 56688397
diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71518932
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265

Frequently Asked Questions

What is the IUPAC name of ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate?
The IUPAC name of ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate (CID 100965913) is ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate.
What is the SMILES notation for ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate?
The canonical SMILES for ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate is CCOC(=O)C12OC3(C(=C1OC(=O)C(C)(C)C)CCN3C(=O)C(C)(C)C)C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate?
The InChIKey is OIIJRCRECLECHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O8/c1-8-37-25(36)28-18-19(22(33)31(21(18)32)16-12-10-9-11-13-16)29(39-28)17(20(28)38-24(35)27(5,6)7)14-15-30(29)23(34)26(2,3)4/h9-13,18-19H,8,14-15H2,1-7H3.
What are the key properties of ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate?
ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(2,2-dimethylpropanoyl)-8-(2,2-dimethylpropanoyloxy)-3,5-dioxo-4-phenyl-13-oxa-4,12-diazatetracyclo[5.5.1.01,9.02,6]tridec-8-ene-7-carboxylate is sourced from PubChem (CID 100965913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).