(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one

C21H32ClNO2Si — CID 100980780

About (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one

(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one (PubChem CID 100980780) has the molecular formula C21H32ClNO2Si and a molecular weight of 394.03 g/mol. Its IUPAC name is (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one.

Molecular Properties

• Compound Name: (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
• PubChem CID: 100980780
• Molecular Formula: C21H32ClNO2Si
• Molecular Weight: 394.03 g/mol
• Exact Mass: 393.19
• IUPAC Name: (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C/C=C\C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
• InChI: InChI=1S/C21H32ClNO2Si/c1-21(2,3)26(4,5)25-18-13-9-10-14-19(22)20(24)23(16-18)15-17-11-7-6-8-12-17/h6-12,18-19H,13-16H2,1-5H3/b10-9-/t18-,19-/m1/s1
• InChIKey: CKEUFYQVFMROHV-PSUNPMBVSA-N
• XLogP: 5.36
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.03
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?

The IUPAC name of (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one (CID 100980780) is (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one.

What is the SMILES notation for (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?

The canonical SMILES for (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one is CC(C)(C)[Si](C)(C)O[C@@H]1C/C=C\C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1.

What is the InChIKey of (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?

The InChIKey is CKEUFYQVFMROHV-PSUNPMBVSA-N. The full InChI is InChI=1S/C21H32ClNO2Si/c1-21(2,3)26(4,5)25-18-13-9-10-14-19(22)20(24)23(16-18)15-17-11-7-6-8-12-17/h6-12,18-19H,13-16H2,1-5H3/b10-9-/t18-,19-/m1/s1.

What are the key properties of (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?

(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one has a molecular weight of 394.03 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one is sourced from PubChem (CID 100980780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).