(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one

C31H45NO5Si — CID 10602518

About (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 10602518) has the molecular formula C31H45NO5Si and a molecular weight of 539.79 g/mol. Its IUPAC name is (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 10602518
• Molecular Formula: C31H45NO5Si
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.31
• IUPAC Name: (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one
• SMILES: CCCC[C@@H](C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H45NO5Si/c1-8-9-20-25(28(33)22(2)37-38(6,7)31(3,4)5)29(34)32-26(21-36-30(32)35)27(23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25-28,33H,8-9,20-21H2,1-7H3/t22-,25-,26+,28+/m1/s1
• InChIKey: BPJGHYLUHSOUSA-JAHYEJHYSA-N
• XLogP: 6.74
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	6.74
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 (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one (CID 10602518) is (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one is CCCC[C@@H](C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one?

The InChIKey is BPJGHYLUHSOUSA-JAHYEJHYSA-N. The full InChI is InChI=1S/C31H45NO5Si/c1-8-9-20-25(28(33)22(2)37-38(6,7)31(3,4)5)29(34)32-26(21-36-30(32)35)27(23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25-28,33H,8-9,20-21H2,1-7H3/t22-,25-,26+,28+/m1/s1.

What are the key properties of (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one?

(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 539.79 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10602518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).