(4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one

C40H75NO7Si3 — CID 54577487

About (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one (PubChem CID 54577487) has the molecular formula C40H75NO7Si3 and a molecular weight of 766.30 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 54577487
• Molecular Formula: C40H75NO7Si3
• Molecular Weight: 766.30 g/mol
• Exact Mass: 765.49
• IUPAC Name: (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one
• SMILES: CO[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H75NO7Si3/c1-30(35(42)41-32(29-45-36(41)43)27-31-23-20-19-21-24-31)33(47-50(15,16)38(5,6)7)28-34(44-12)40(11,48-51(17,18)39(8,9)10)25-22-26-46-49(13,14)37(2,3)4/h19-21,23-24,30,32-34H,22,25-29H2,1-18H3/t30-,32-,33+,34-,40-/m1/s1
• InChIKey: SCAJZVJUMORCIR-LYXWDOIBSA-N
• XLogP: 10.59
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.30
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one (CID 54577487) is (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one is CO[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one?

The InChIKey is SCAJZVJUMORCIR-LYXWDOIBSA-N. The full InChI is InChI=1S/C40H75NO7Si3/c1-30(35(42)41-32(29-45-36(41)43)27-31-23-20-19-21-24-31)33(47-50(15,16)38(5,6)7)28-34(44-12)40(11,48-51(17,18)39(8,9)10)25-22-26-46-49(13,14)37(2,3)4/h19-21,23-24,30,32-34H,22,25-29H2,1-18H3/t30-,32-,33+,34-,40-/m1/s1.

What are the key properties of (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one has a molecular weight of 766.30 g/mol, XLogP of 10.59, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 54577487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).