ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate

C27H33NO4 — CID 145184606

IUPACethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](C/C1=C/CC=C(C2C=CC=CC=C2)/C=C\C1)N1C(=O)CCC1=O
InChIInChI=1S/C27H33NO4/c1-3-32-27(31)20(2)18-24(28-25(29)16-17-26(28)30)19-21-10-8-14-23(15-9-11-21)22-12-6-4-5-7-13-22/h4-8,11-15,20,22,24H,3,9-10,16-19H2,1-2H3/b14-8-,21-11+,23-15?/t20-,24+/m1/s1
InChIKeyUFEJNJQCNFANBZ-KLRZHIMCSA-N
MW435.56 g/mol
LogP4.98
Rot. Bonds8

About ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate

ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate (PubChem CID 145184606) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate
PubChem CID145184606
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Nameethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](C/C1=C/CC=C(C2C=CC=CC=C2)/C=C\C1)N1C(=O)CCC1=O
InChIInChI=1S/C27H33NO4/c1-3-32-27(31)20(2)18-24(28-25(29)16-17-26(28)30)19-21-10-8-14-23(15-9-11-21)22-12-6-4-5-7-13-22/h4-8,11-15,20,22,24H,3,9-10,16-19H2,1-2H3/b14-8-,21-11+,23-15?/t20-,24+/m1/s1
InChIKeyUFEJNJQCNFANBZ-KLRZHIMCSA-N
XLogP4.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate with MolForge

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Related Compounds

2-Ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
CID 68803197
1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 153370641
3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate
CID 167202101
3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate
CID 171432295
3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate
CID 171432309
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 101582778

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate?
The IUPAC name of ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate (CID 145184606) is ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate.
What is the SMILES notation for ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate?
The canonical SMILES for ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate is CCOC(=O)[C@H](C)C[C@@H](C/C1=C/CC=C(C2C=CC=CC=C2)/C=C\C1)N1C(=O)CCC1=O.
What is the InChIKey of ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate?
The InChIKey is UFEJNJQCNFANBZ-KLRZHIMCSA-N. The full InChI is InChI=1S/C27H33NO4/c1-3-32-27(31)20(2)18-24(28-25(29)16-17-26(28)30)19-21-10-8-14-23(15-9-11-21)22-12-6-4-5-7-13-22/h4-8,11-15,20,22,24H,3,9-10,16-19H2,1-2H3/b14-8-,21-11+,23-15?/t20-,24+/m1/s1.
What are the key properties of ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate?
ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate has a molecular weight of 435.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate is sourced from PubChem (CID 145184606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).