2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C122H142N8O19 — CID 159766403

About 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 159766403) has the molecular formula C122H142N8O19 and a molecular weight of 2024.51 g/mol. Its IUPAC name is 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 159766403
• Molecular Formula: C122H142N8O19
• Molecular Weight: 2024.51 g/mol
• Exact Mass: 2023.04
• IUPAC Name: 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@]4(CO)C=C[C@@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@]4(CO)C=C[C@@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@]4(COC)C=C[C@@](COC)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C32H38N2O5.2C30H34N2O5.C30H36N2O4/c1-6-25-17-33-28(34-25)27(35)15-23-7-8-24(16-26(23)22-9-11-29(2,3)12-10-22)32(36)18-30(20-37-4)13-14-31(19-32,39-30)21-38-5;2*1-4-23-15-31-26(32-23)25(35)13-21-5-6-22(14-24(21)20-7-9-27(2,3)10-8-20)30(36)16-28(18-33)11-12-29(17-30,19-34)37-28;1-4-24-17-31-27(32-24)26(35)14-22-6-5-21(13-25(22)20-7-9-28(2,3)10-8-20)23-15-29(18-33)11-12-30(16-23,19-34)36-29/h1,7-9,13-14,16-17,36H,10-12,15,18-21H2,2-5H3,(H,33,34);2*1,5-7,11-12,14-15,33-34,36H,8-10,13,16-19H2,2-3H3,(H,31,32);1,5-7,13,17,23,33-34H,8-12,14-16,18-19H2,2-3H3,(H,31,32)/t30-,31+,32?;2*28-,29+,30?;23?,29-,30+
• InChIKey: NFOCAJLWXCGPDU-GMDDYEKBSA-N
• XLogP: 16.19
• TPSA: 420.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2024.51
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 159766403) is 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@]4(CO)C=C[C@@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@]4(CO)C=C[C@@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@]4(COC)C=C[C@@](COC)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is NFOCAJLWXCGPDU-GMDDYEKBSA-N. The full InChI is InChI=1S/C32H38N2O5.2C30H34N2O5.C30H36N2O4/c1-6-25-17-33-28(34-25)27(35)15-23-7-8-24(16-26(23)22-9-11-29(2,3)12-10-22)32(36)18-30(20-37-4)13-14-31(19-32,39-30)21-38-5;2*1-4-23-15-31-26(32-23)25(35)13-21-5-6-22(14-24(21)20-7-9-27(2,3)10-8-20)30(36)16-28(18-33)11-12-29(17-30,19-34)37-28;1-4-24-17-31-27(32-24)26(35)14-22-6-5-21(13-25(22)20-7-9-28(2,3)10-8-20)23-15-29(18-33)11-12-30(16-23,19-34)36-29/h1,7-9,13-14,16-17,36H,10-12,15,18-21H2,2-5H3,(H,33,34);2*1,5-7,11-12,14-15,33-34,36H,8-10,13,16-19H2,2-3H3,(H,31,32);1,5-7,13,17,23,33-34H,8-12,14-16,18-19H2,2-3H3,(H,31,32)/t30-,31+,32?;2*28-,29+,30?;23?,29-,30+.

What are the key properties of 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 2024.51 g/mol, XLogP of 16.19, 30 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 159766403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).