(4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one

C34H41NO5Si — CID 11592251

About (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11592251) has the molecular formula C34H41NO5Si and a molecular weight of 571.79 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 11592251
• Molecular Formula: C34H41NO5Si
• Molecular Weight: 571.79 g/mol
• Exact Mass: 571.28
• IUPAC Name: (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one
• SMILES: C/C(=C/[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H41NO5Si/c1-25(23-40-41(34(3,4)5,29-17-11-7-12-18-29)30-19-13-8-14-20-30)21-31(36)26(2)32(37)35-28(24-39-33(35)38)22-27-15-9-6-10-16-27/h6-21,26,28,31,36H,22-24H2,1-5H3/b25-21-/t26-,28-,31+/m0/s1
• InChIKey: WDTRGPHUTPSEEI-DYUSVQAGSA-N
• XLogP: 5.10
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
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 (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one (CID 11592251) is (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one is C/C(=C/[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one?

The InChIKey is WDTRGPHUTPSEEI-DYUSVQAGSA-N. The full InChI is InChI=1S/C34H41NO5Si/c1-25(23-40-41(34(3,4)5,29-17-11-7-12-18-29)30-19-13-8-14-20-30)21-31(36)26(2)32(37)35-28(24-39-33(35)38)22-27-15-9-6-10-16-27/h6-21,26,28,31,36H,22-24H2,1-5H3/b25-21-/t26-,28-,31+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 571.79 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11592251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).