(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one

C40H57NO5Si2 — CID 12000541

About (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one (PubChem CID 12000541) has the molecular formula C40H57NO5Si2 and a molecular weight of 688.07 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 12000541
• Molecular Formula: C40H57NO5Si2
• Molecular Weight: 688.07 g/mol
• Exact Mass: 687.38
• IUPAC Name: (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one
• SMILES: C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H57NO5Si2/c1-31(37(42)41-33(30-44-38(41)43)29-32-21-13-10-14-22-32)36(46-47(8,9)39(2,3)4)27-19-20-28-45-48(40(5,6)7,34-23-15-11-16-24-34)35-25-17-12-18-26-35/h10-18,21-26,31,33,36H,19-20,27-30H2,1-9H3/t31-,33-,36+/m1/s1
• InChIKey: YLJHUNAKIIHDBR-VZDRTSEESA-N
• XLogP: 8.35
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.07
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one (CID 12000541) is (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one?

The InChIKey is YLJHUNAKIIHDBR-VZDRTSEESA-N. The full InChI is InChI=1S/C40H57NO5Si2/c1-31(37(42)41-33(30-44-38(41)43)29-32-21-13-10-14-22-32)36(46-47(8,9)39(2,3)4)27-19-20-28-45-48(40(5,6)7,34-23-15-11-16-24-34)35-25-17-12-18-26-35/h10-18,21-26,31,33,36H,19-20,27-30H2,1-9H3/t31-,33-,36+/m1/s1.

What are the key properties of (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 688.07 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 12000541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).