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

C27H37NO2Si — CID 100980774

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

(3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-3,4,7,8-tetrahydro-2H-azonin-9-one (PubChem CID 100980774) has the molecular formula C27H37NO2Si and a molecular weight of 435.68 g/mol. Its IUPAC name is (3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-3,4,7,8-tetrahydro-2H-azonin-9-one.

Molecular Properties

• Compound Name: (3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-3,4,7,8-tetrahydro-2H-azonin-9-one
• PubChem CID: 100980774
• Molecular Formula: C27H37NO2Si
• Molecular Weight: 435.68 g/mol
• Exact Mass: 435.26
• IUPAC Name: (3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-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](c2ccccc2)C(=O)N(Cc2ccccc2)C1
• InChI: InChI=1S/C27H37NO2Si/c1-27(2,3)31(4,5)30-24-18-12-13-19-25(23-16-10-7-11-17-23)26(29)28(21-24)20-22-14-8-6-9-15-22/h6-17,24-25H,18-21H2,1-5H3/b13-12-/t24-,25+/m1/s1
• InChIKey: GSGQYMTVQSGHER-VUVPASRNSA-N
• XLogP: 6.54
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-3,4,7,8-tetrahydro-2H-azonin-9-one?

The IUPAC name of (3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-3,4,7,8-tetrahydro-2H-azonin-9-one (CID 100980774) is (3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-3,4,7,8-tetrahydro-2H-azonin-9-one.

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

The canonical SMILES for (3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-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](c2ccccc2)C(=O)N(Cc2ccccc2)C1.

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

The InChIKey is GSGQYMTVQSGHER-VUVPASRNSA-N. The full InChI is InChI=1S/C27H37NO2Si/c1-27(2,3)31(4,5)30-24-18-12-13-19-25(23-16-10-7-11-17-23)26(29)28(21-24)20-22-14-8-6-9-15-22/h6-17,24-25H,18-21H2,1-5H3/b13-12-/t24-,25+/m1/s1.

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

(3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-3,4,7,8-tetrahydro-2H-azonin-9-one has a molecular weight of 435.68 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5Z,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-3,4,7,8-tetrahydro-2H-azonin-9-one is sourced from PubChem (CID 100980774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).