2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C28H34N2O3 — CID 147808840

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 147808840) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 147808840
• Molecular Formula: C28H34N2O3
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C28H34N2O3/c1-6-23-17-29-26(30-23)25(31)13-21-7-8-22(28(32)15-18(2)33-19(3)16-28)14-24(21)20-9-11-27(4,5)12-10-20/h1,7-9,14,17-19,32H,10-13,15-16H2,2-5H3,(H,29,30)/t18-,19+,28?
• InChIKey: HMYUOEBNQFVTFC-NNGJEXKRSA-N
• XLogP: 5.18
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 147808840) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is HMYUOEBNQFVTFC-NNGJEXKRSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-6-23-17-29-26(30-23)25(31)13-21-7-8-22(28(32)15-18(2)33-19(3)16-28)14-24(21)20-9-11-27(4,5)12-10-20/h1,7-9,14,17-19,32H,10-13,15-16H2,2-5H3,(H,29,30)/t18-,19+,28?.

What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 446.59 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 147808840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).