2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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

C149H181N11O16S — CID 157666651

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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
SMILESC[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H](C1(C3=CC(=C(C=C3)CC(=O)C4=NC=C(N4)C)C5=CCC(CC5)(C)C)O)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3=C[C@H]4C=C[C@@H](C3)O4)C5=CCC(CC5)(C)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3=C[C@@H]4C=C[C@H](C3)O4)C5=CCC(CC5)(C)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3(C[C@@H]4C=C[C@H](C3)O4)O)C5=CCC(CC5)(C)C.CC1(CCC(=CC1)C2=C(C=CC(=N2)C3CC(OC(C3)(C)C)(C)C)CC(=O)C4=NC=C(N4)C#C)C.CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C
InChIInChI=1S/C29H37N3O2.C29H36N2O3.C27H32N2O3.2C27H30N2O2.C10H16O4S/c1-8-22-18-30-26(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;1-17-16-30-27(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;1-17-16-28-25(29-17)24(30)12-19-4-5-20(27(31)14-21-6-7-22(15-27)32-21)13-23(19)18-8-10-26(2,3)11-9-18;2*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/h1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);6-10,15-16,18-19,25-26,33H,11-14H2,1-5H3,(H,30,31);4-8,13,16,21-22,31H,9-12,14-15H2,1-3H3,(H,28,29);2*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)/t;18-,19+,25+,26-,29?;21-,22+,27?;2*22-,23+;7-,10-/m...100/s1
InChIKeyCRGBXQZZWIQOTE-RDLPNDPQSA-N
MW2414.20 g/mol
LogP
Rot. Bonds28

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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 (PubChem CID 157666651) has the molecular formula C149H181N11O16S and a molecular weight of 2414.20 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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
PubChem CID157666651
Molecular FormulaC149H181N11O16S
Molecular Weight2414.20 g/mol
Exact Mass2413.34
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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
SMILESC[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H](C1(C3=CC(=C(C=C3)CC(=O)C4=NC=C(N4)C)C5=CCC(CC5)(C)C)O)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3=C[C@H]4C=C[C@@H](C3)O4)C5=CCC(CC5)(C)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3=C[C@@H]4C=C[C@H](C3)O4)C5=CCC(CC5)(C)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3(C[C@@H]4C=C[C@H](C3)O4)O)C5=CCC(CC5)(C)C.CC1(CCC(=CC1)C2=C(C=CC(=N2)C3CC(OC(C3)(C)C)(C)C)CC(=O)C4=NC=C(N4)C#C)C.CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C
InChIInChI=1S/C29H37N3O2.C29H36N2O3.C27H32N2O3.2C27H30N2O2.C10H16O4S/c1-8-22-18-30-26(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;1-17-16-30-27(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;1-17-16-28-25(29-17)24(30)12-19-4-5-20(27(31)14-21-6-7-22(15-27)32-21)13-23(19)18-8-10-26(2,3)11-9-18;2*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/h1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);6-10,15-16,18-19,25-26,33H,11-14H2,1-5H3,(H,30,31);4-8,13,16,21-22,31H,9-12,14-15H2,1-3H3,(H,28,29);2*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)/t;18-,19+,25+,26-,29?;21-,22+,27?;2*22-,23+;7-,10-/m...100/s1
InChIKeyCRGBXQZZWIQOTE-RDLPNDPQSA-N
XLogP
TPSA408.00 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms177
Complexity3640

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002414.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

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'}

Analyze 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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 (CID 157666651) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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 is C[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H](C1(C3=CC(=C(C=C3)CC(=O)C4=NC=C(N4)C)C5=CCC(CC5)(C)C)O)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3=C[C@H]4C=C[C@@H](C3)O4)C5=CCC(CC5)(C)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3=C[C@@H]4C=C[C@H](C3)O4)C5=CCC(CC5)(C)C.CC1=CN=C(N1)C(=O)CC2=C(C=C(C=C2)C3(C[C@@H]4C=C[C@H](C3)O4)O)C5=CCC(CC5)(C)C.CC1(CCC(=CC1)C2=C(C=CC(=N2)C3CC(OC(C3)(C)C)(C)C)CC(=O)C4=NC=C(N4)C#C)C.CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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?
The InChIKey is CRGBXQZZWIQOTE-RDLPNDPQSA-N. The full InChI is InChI=1S/C29H37N3O2.C29H36N2O3.C27H32N2O3.2C27H30N2O2.C10H16O4S/c1-8-22-18-30-26(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;1-17-16-30-27(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;1-17-16-28-25(29-17)24(30)12-19-4-5-20(27(31)14-21-6-7-22(15-27)32-21)13-23(19)18-8-10-26(2,3)11-9-18;2*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/h1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);6-10,15-16,18-19,25-26,33H,11-14H2,1-5H3,(H,30,31);4-8,13,16,21-22,31H,9-12,14-15H2,1-3H3,(H,28,29);2*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)/t;18-,19+,25+,26-,29?;21-,22+,27?;2*22-,23+;7-,10-/m...100/s1.
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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?
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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 has a molecular weight of 2414.20 g/mol, XLogP of not available, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5S)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;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 is sourced from PubChem (CID 157666651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).