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

C29H38N2O3 — CID 158520379

IUPAC2-[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
SMILESCc1cnc(C(=O)Cc2ccc(C3(O)[C@H](C)C4CC[C@@H](O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H38N2O3/c1-17-16-30-27(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/h6-7,10,15-16,18-19,25-26,33H,8-9,11-14H2,1-5H3,(H,30,31)/t18-,19+,25+,26?,29?/m0/s1
InChIKeyQEIMLIPOPACUIL-COLMFVJASA-N
MW462.63 g/mol
LogP5.76
Rot. Bonds5

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-[(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 (PubChem CID 158520379) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 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.

Molecular Properties

Compound Name2-[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
PubChem CID158520379
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name2-[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
SMILESCc1cnc(C(=O)Cc2ccc(C3(O)[C@H](C)C4CC[C@@H](O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H38N2O3/c1-17-16-30-27(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/h6-7,10,15-16,18-19,25-26,33H,8-9,11-14H2,1-5H3,(H,30,31)/t18-,19+,25+,26?,29?/m0/s1
InChIKeyQEIMLIPOPACUIL-COLMFVJASA-N
XLogP5.76
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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?
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 (CID 158520379) 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.
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?
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 is 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?
The InChIKey is QEIMLIPOPACUIL-COLMFVJASA-N. The full InChI is InChI=1S/C29H38N2O3/c1-17-16-30-27(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/h6-7,10,15-16,18-19,25-26,33H,8-9,11-14H2,1-5H3,(H,30,31)/t18-,19+,25+,26?,29?/m0/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-[(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 has a molecular weight of 462.63 g/mol, XLogP of 5.76, 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,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158520379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).