(4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one

C26H41NO5Si — CID 139191189

About (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one (PubChem CID 139191189) has the molecular formula C26H41NO5Si and a molecular weight of 475.70 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 139191189
• Molecular Formula: C26H41NO5Si
• Molecular Weight: 475.70 g/mol
• Exact Mass: 475.28
• IUPAC Name: (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one
• SMILES: C=CC[C@H](C[C@H](OC)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H41NO5Si/c1-9-13-22(32-33(7,8)26(3,4)5)17-23(30-6)19(2)24(28)27-21(18-31-25(27)29)16-20-14-11-10-12-15-20/h9-12,14-15,19,21-23H,1,13,16-18H2,2-8H3/t19-,21-,22-,23+/m1/s1
• InChIKey: VKGCUXGODRQTIR-ADHNFCLRSA-N
• XLogP: 5.58
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.70
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one (CID 139191189) is (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one is C=CC[C@H](C[C@H](OC)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one?

The InChIKey is VKGCUXGODRQTIR-ADHNFCLRSA-N. The full InChI is InChI=1S/C26H41NO5Si/c1-9-13-22(32-33(7,8)26(3,4)5)17-23(30-6)19(2)24(28)27-21(18-31-25(27)29)16-20-14-11-10-12-15-20/h9-12,14-15,19,21-23H,1,13,16-18H2,2-8H3/t19-,21-,22-,23+/m1/s1.

What are the key properties of (4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 475.70 g/mol, XLogP of 5.58, 11 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,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139191189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).