(5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one

C30H55NO5Si2 — CID 134939061

About (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one

(5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one (PubChem CID 134939061) has the molecular formula C30H55NO5Si2 and a molecular weight of 565.94 g/mol. Its IUPAC name is (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one.

Molecular Properties

• Compound Name: (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one
• PubChem CID: 134939061
• Molecular Formula: C30H55NO5Si2
• Molecular Weight: 565.94 g/mol
• Exact Mass: 565.36
• IUPAC Name: (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one
• SMILES: CCON(Cc1ccccc1)[C@@H]1C(=O)CC(C)(C)OC(CO[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H55NO5Si2/c1-14-33-31(21-23-18-16-15-17-19-23)26-24(32)20-30(8,9)35-25(22-34-37(10,11)28(2,3)4)27(26)36-38(12,13)29(5,6)7/h15-19,25-27H,14,20-22H2,1-13H3/t25?,26-,27-/m1/s1
• InChIKey: NFEGDTOGCHLBLV-NODVFIEMSA-N
• XLogP: 7.36
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.94
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one?

The IUPAC name of (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one (CID 134939061) is (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one.

What is the SMILES notation for (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one?

The canonical SMILES for (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one is CCON(Cc1ccccc1)[C@@H]1C(=O)CC(C)(C)OC(CO[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one?

The InChIKey is NFEGDTOGCHLBLV-NODVFIEMSA-N. The full InChI is InChI=1S/C30H55NO5Si2/c1-14-33-31(21-23-18-16-15-17-19-23)26-24(32)20-30(8,9)35-25(22-34-37(10,11)28(2,3)4)27(26)36-38(12,13)29(5,6)7/h15-19,25-27H,14,20-22H2,1-13H3/t25?,26-,27-/m1/s1.

What are the key properties of (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one?

(5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one has a molecular weight of 565.94 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one is sourced from PubChem (CID 134939061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).