2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C32H39N3O4 — CID 158033829

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 158033829) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 158033829
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)nc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C32H39N3O4/c1-8-22-18-33-28(34-22)24(36)15-20-9-10-23(35-25(20)19-11-13-29(2,3)14-12-19)21-16-31(6)26-27(32(7,17-21)39-31)38-30(4,5)37-26/h1,9-11,18,21,26-27H,12-17H2,2-7H3,(H,33,34)/t21?,26-,27+,31+,32-
• InChIKey: KAFJPBFEVWOPAO-LUXDAEDNSA-N
• XLogP: 5.75
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 158033829) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)nc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is KAFJPBFEVWOPAO-LUXDAEDNSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-8-22-18-33-28(34-22)24(36)15-20-9-10-23(35-25(20)19-11-13-29(2,3)14-12-19)21-16-31(6)26-27(32(7,17-21)39-31)38-30(4,5)37-26/h1,9-11,18,21,26-27H,12-17H2,2-7H3,(H,33,34)/t21?,26-,27+,31+,32-.

What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 529.68 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158033829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).