benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate

C39H53NO7Si — CID 173413439

About benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate

benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate (PubChem CID 173413439) has the molecular formula C39H53NO7Si and a molecular weight of 675.94 g/mol. Its IUPAC name is benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate.

Molecular Properties

• Compound Name: benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
• PubChem CID: 173413439
• Molecular Formula: C39H53NO7Si
• Molecular Weight: 675.94 g/mol
• Exact Mass: 675.36
• IUPAC Name: benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
• SMILES: COc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccccc3)[C@H]2[C@@H](C)C(O[SiH](C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C39H53NO7Si/c1-26(36(39(3,4)5)47-48(8)9)35-34(27(2)46-38(42)45-25-30-13-11-10-12-14-30)37(41)40(35)31(23-28-15-19-32(43-6)20-16-28)24-29-17-21-33(44-7)22-18-29/h10-22,26-27,31,34-36,48H,23-25H2,1-9H3/t26-,27-,34-,35-,36?/m1/s1
• InChIKey: JSOKKYFRAJQVMS-LAHYXOFASA-N
• XLogP: 7.48
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.94
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate?

The IUPAC name of benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate (CID 173413439) is benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate.

What is the SMILES notation for benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate?

The canonical SMILES for benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate is COc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccccc3)[C@H]2[C@@H](C)C(O[SiH](C)C)C(C)(C)C)cc1.

What is the InChIKey of benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate?

The InChIKey is JSOKKYFRAJQVMS-LAHYXOFASA-N. The full InChI is InChI=1S/C39H53NO7Si/c1-26(36(39(3,4)5)47-48(8)9)35-34(27(2)46-38(42)45-25-30-13-11-10-12-14-30)37(41)40(35)31(23-28-15-19-32(43-6)20-16-28)24-29-17-21-33(44-7)22-18-29/h10-22,26-27,31,34-36,48H,23-25H2,1-9H3/t26-,27-,34-,35-,36?/m1/s1.

What are the key properties of benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate?

benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate has a molecular weight of 675.94 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate is sourced from PubChem (CID 173413439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).