5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid

C37H53NO5 — CID 134372081

About 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid

5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 134372081) has the molecular formula C37H53NO5 and a molecular weight of 591.83 g/mol. Its IUPAC name is 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid
• PubChem CID: 134372081
• Molecular Formula: C37H53NO5
• Molecular Weight: 591.83 g/mol
• Exact Mass: 591.39
• IUPAC Name: 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid
• SMILES: CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)C4CCC/C(C(=O)CCC(C)(C)C(=O)O)=C\CC4(C)C)cc3n2)CC1
• InChI: InChI=1S/C37H53NO5/c1-34(2,3)26-21-27(23-13-17-35(4,5)18-14-23)38-28-22-30(43-32(26)28)31(40)25-12-10-11-24(15-19-36(25,6)7)29(39)16-20-37(8,9)33(41)42/h15,21-23,25H,10-14,16-20H2,1-9H3,(H,41,42)/b24-15+
• InChIKey: TVRIURIIUZLNCL-BUVRLJJBSA-N
• XLogP: 9.59
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.83
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid (CID 134372081) is 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid is CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)C4CCC/C(C(=O)CCC(C)(C)C(=O)O)=C\CC4(C)C)cc3n2)CC1.

What is the InChIKey of 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid?

The InChIKey is TVRIURIIUZLNCL-BUVRLJJBSA-N. The full InChI is InChI=1S/C37H53NO5/c1-34(2,3)26-21-27(23-13-17-35(4,5)18-14-23)38-28-22-30(43-32(26)28)31(40)25-12-10-11-24(15-19-36(25,6)7)29(39)16-20-37(8,9)33(41)42/h15,21-23,25H,10-14,16-20H2,1-9H3,(H,41,42)/b24-15+.

What are the key properties of 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid?

5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 591.83 g/mol, XLogP of 9.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1E)-5-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-4,4-dimethylcycloocten-1-yl]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 134372081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).