2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid

C123H151N11O15S2 — CID 158212781

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid (PubChem CID 158212781) has the molecular formula C123H151N11O15S2 and a molecular weight of 2087.76 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid
• PubChem CID: 158212781
• Molecular Formula: C123H151N11O15S2
• Molecular Weight: 2087.76 g/mol
• Exact Mass: 2086.08
• IUPAC Name: 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.CC1(C)CC=C(c2cc(C3=C[C@@H]4C=C[C@H](C3)O4)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.CS(=O)(=O)O.Cc1cnc(C(=O)Cc2ccc(C3=C[C@H]4C=C[C@@H](C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/2C29H37N3O2.C27H27N3O2.C27H30N2O2.C10H16O4S.CH4O3S/c2*1-8-22-18-30-26(31-22)24(33)15-20-9-10-23(21-16-28(4,5)34-29(6,7)17-21)32-25(20)19-11-13-27(2,3)14-12-19;1-27(2)9-7-17(8-10-27)24-13-18(20-11-22-5-6-23(12-20)32-22)3-4-19(24)14-25(31)26-29-16-21(15-28)30-26;1-17-16-28-26(29-17)25(30)15-20-5-4-19(21-12-22-6-7-23(13-21)31-22)14-24(20)18-8-10-27(2,3)11-9-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-5(2,3)4/h2*1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);3-7,11,13,16,22-23H,8-10,12,14H2,1-2H3,(H,29,30);4-8,12,14,16,22-23H,9-11,13,15H2,1-3H3,(H,28,29);7H,3-6H2,1-2H3,(H,12,13,14);1H3,(H,2,3,4)/t;;2*22-,23+;7-,10-;/m..010./s1
• InChIKey: CCWXJGLSCZPFTI-QMPHTTDZSA-N
• XLogP: 24.54
• TPSA: 395.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2087.76
LogP ≤ 5	24.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid?

The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid (CID 158212781) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid.

What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid?

The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid is C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.CC1(C)CC=C(c2cc(C3=C[C@@H]4C=C[C@H](C3)O4)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.CS(=O)(=O)O.Cc1cnc(C(=O)Cc2ccc(C3=C[C@H]4C=C[C@@H](C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid?

The InChIKey is CCWXJGLSCZPFTI-QMPHTTDZSA-N. The full InChI is InChI=1S/2C29H37N3O2.C27H27N3O2.C27H30N2O2.C10H16O4S.CH4O3S/c2*1-8-22-18-30-26(31-22)24(33)15-20-9-10-23(21-16-28(4,5)34-29(6,7)17-21)32-25(20)19-11-13-27(2,3)14-12-19;1-27(2)9-7-17(8-10-27)24-13-18(20-11-22-5-6-23(12-20)32-22)3-4-19(24)14-25(31)26-29-16-21(15-28)30-26;1-17-16-28-26(29-17)25(30)15-20-5-4-19(21-12-22-6-7-23(13-21)31-22)14-24(20)18-8-10-27(2,3)11-9-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-5(2,3)4/h2*1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);3-7,11,13,16,22-23H,8-10,12,14H2,1-2H3,(H,29,30);4-8,12,14,16,22-23H,9-11,13,15H2,1-3H3,(H,28,29);7H,3-6H2,1-2H3,(H,12,13,14);1H3,(H,2,3,4)/t;;2*22-,23+;7-,10-;/m..010./s1.

What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid?

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid has a molecular weight of 2087.76 g/mol, XLogP of 24.54, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methanesulfonic acid is sourced from PubChem (CID 158212781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).