3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one

C32H37NO2S — CID 11762819

About 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one

3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one (PubChem CID 11762819) has the molecular formula C32H37NO2S and a molecular weight of 499.72 g/mol. Its IUPAC name is 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one.

Molecular Properties

• Compound Name: 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one
• PubChem CID: 11762819
• Molecular Formula: C32H37NO2S
• Molecular Weight: 499.72 g/mol
• Exact Mass: 499.25
• IUPAC Name: 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1C(=O)N(C(Sc2ccccc2)c2ccccc2)C1c1ccccc1
• InChI: InChI=1S/C32H37NO2S/c1-22(2)27-20-19-23(3)21-28(27)35-30-29(24-13-7-4-8-14-24)33(31(30)34)32(25-15-9-5-10-16-25)36-26-17-11-6-12-18-26/h4-18,22-23,27-30,32H,19-21H2,1-3H3/t23-,27+,28-,29?,30?,32?/m1/s1
• InChIKey: PHXZTCHKDPVMJH-YJSYQBOTSA-N
• XLogP: 7.91
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one?

The IUPAC name of 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one (CID 11762819) is 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one.

What is the SMILES notation for 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one?

The canonical SMILES for 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1C(=O)N(C(Sc2ccccc2)c2ccccc2)C1c1ccccc1.

What is the InChIKey of 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one?

The InChIKey is PHXZTCHKDPVMJH-YJSYQBOTSA-N. The full InChI is InChI=1S/C32H37NO2S/c1-22(2)27-20-19-23(3)21-28(27)35-30-29(24-13-7-4-8-14-24)33(31(30)34)32(25-15-9-5-10-16-25)36-26-17-11-6-12-18-26/h4-18,22-23,27-30,32H,19-21H2,1-3H3/t23-,27+,28-,29?,30?,32?/m1/s1.

What are the key properties of 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one?

3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one has a molecular weight of 499.72 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one is sourced from PubChem (CID 11762819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).