(1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one

C33H51NO5Si2 — CID 135012203

About (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one

(1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one (PubChem CID 135012203) has the molecular formula C33H51NO5Si2 and a molecular weight of 597.95 g/mol. Its IUPAC name is (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

• Compound Name: (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one
• PubChem CID: 135012203
• Molecular Formula: C33H51NO5Si2
• Molecular Weight: 597.95 g/mol
• Exact Mass: 597.33
• IUPAC Name: (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one
• SMILES: CC[Si](CC)(CC)OC1C(O[Si](C)(C)C(C)(C)C)[C@@H]2CC(N(Cc3ccc(OC)cc3)C2=O)C1(O)c1ccccc1
• InChI: InChI=1S/C33H51NO5Si2/c1-10-41(11-2,12-3)39-30-29(38-40(8,9)32(4,5)6)27-22-28(33(30,36)25-16-14-13-15-17-25)34(31(27)35)23-24-18-20-26(37-7)21-19-24/h13-21,27-30,36H,10-12,22-23H2,1-9H3/t27-,28?,29?,30?,33?/m0/s1
• InChIKey: SKVXMHLPEATQPN-VVJWNWSFSA-N
• XLogP: 7.09
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.95
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one?

The IUPAC name of (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one (CID 135012203) is (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one.

What is the SMILES notation for (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one?

The canonical SMILES for (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one is CC[Si](CC)(CC)OC1C(O[Si](C)(C)C(C)(C)C)[C@@H]2CC(N(Cc3ccc(OC)cc3)C2=O)C1(O)c1ccccc1.

What is the InChIKey of (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one?

The InChIKey is SKVXMHLPEATQPN-VVJWNWSFSA-N. The full InChI is InChI=1S/C33H51NO5Si2/c1-10-41(11-2,12-3)39-30-29(38-40(8,9)32(4,5)6)27-22-28(33(30,36)25-16-14-13-15-17-25)34(31(27)35)23-24-18-20-26(37-7)21-19-24/h13-21,27-30,36H,10-12,22-23H2,1-9H3/t27-,28?,29?,30?,33?/m0/s1.

What are the key properties of (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one?

(1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one has a molecular weight of 597.95 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 135012203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).