(4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C31H45NO5Si — CID 46210417

About (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 46210417) has the molecular formula C31H45NO5Si and a molecular weight of 539.79 g/mol. Its IUPAC name is (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 46210417
• Molecular Formula: C31H45NO5Si
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.31
• IUPAC Name: (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@@H]1COC(=O)N1C(=O)[C@H](C)[C@@H](O)CC[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H45NO5Si/c1-22(2)27-21-36-30(35)32(27)29(34)24(4)28(33)19-18-23(3)20-37-38(31(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22-24,27-28,33H,18-21H2,1-7H3/t23-,24-,27+,28+/m1/s1
• InChIKey: HEHQUMGNMPYXDS-ZBVBGGFBSA-N
• XLogP: 4.98
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	4.98
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)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 46210417) is (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1COC(=O)N1C(=O)[C@H](C)[C@@H](O)CC[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is HEHQUMGNMPYXDS-ZBVBGGFBSA-N. The full InChI is InChI=1S/C31H45NO5Si/c1-22(2)27-21-36-30(35)32(27)29(34)24(4)28(33)19-18-23(3)20-37-38(31(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22-24,27-28,33H,18-21H2,1-7H3/t23-,24-,27+,28+/m1/s1.

What are the key properties of (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 539.79 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2R,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 46210417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).