2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane

C61H84N4O6 — CID 158520378

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane (PubChem CID 158520378) has the molecular formula C61H84N4O6 and a molecular weight of 969.36 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane
• PubChem CID: 158520378
• Molecular Formula: C61H84N4O6
• Molecular Weight: 969.36 g/mol
• Exact Mass: 968.64
• IUPAC Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane
• SMILES: C.Cc1cnc(C(=O)Cc2ccc(C3(O)[C@H](C)C4(C)CC[C@@](C)(O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3(O)[C@H](C)C4CC[C@@H](O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C31H42N2O3.C29H38N2O3.CH4/c1-19-18-32-27(33-19)26(34)16-23-8-9-24(17-25(23)22-10-12-28(4,5)13-11-22)31(35)20(2)29(6)14-15-30(7,36-29)21(31)3;1-17-16-30-27(31-17)24(32)14-21-6-7-22(15-23(21)20-10-12-28(4,5)13-11-20)29(33)18(2)25-8-9-26(34-25)19(29)3;/h8-10,17-18,20-21,35H,11-16H2,1-7H3,(H,32,33);6-7,10,15-16,18-19,25-26,33H,8-9,11-14H2,1-5H3,(H,30,31);1H4/t20-,21+,29+,30?,31?;18-,19+,25+,26?,29?;/m00./s1
• InChIKey: HMDKAEPRYRKETH-PDPHYPJGSA-N
• XLogP: 12.93
• TPSA: 150.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.36
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane?

The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane (CID 158520378) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane.

What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane?

The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane is C.Cc1cnc(C(=O)Cc2ccc(C3(O)[C@H](C)C4(C)CC[C@@](C)(O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3(O)[C@H](C)C4CC[C@@H](O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane?

The InChIKey is HMDKAEPRYRKETH-PDPHYPJGSA-N. The full InChI is InChI=1S/C31H42N2O3.C29H38N2O3.CH4/c1-19-18-32-27(33-19)26(34)16-23-8-9-24(17-25(23)22-10-12-28(4,5)13-11-22)31(35)20(2)29(6)14-15-30(7,36-29)21(31)3;1-17-16-30-27(31-17)24(32)14-21-6-7-22(15-23(21)20-10-12-28(4,5)13-11-20)29(33)18(2)25-8-9-26(34-25)19(29)3;/h8-10,17-18,20-21,35H,11-16H2,1-7H3,(H,32,33);6-7,10,15-16,18-19,25-26,33H,8-9,11-14H2,1-5H3,(H,30,31);1H4/t20-,21+,29+,30?,31?;18-,19+,25+,26?,29?;/m00./s1.

What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane?

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane has a molecular weight of 969.36 g/mol, XLogP of 12.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,4R,5R)-3-hydroxy-1,2,4,5-tetramethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane is sourced from PubChem (CID 158520378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).