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

C40H45NO5Si — CID 59095010

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

(4R)-4-benzyl-3-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 59095010) has the molecular formula C40H45NO5Si and a molecular weight of 647.89 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 59095010
• Molecular Formula: C40H45NO5Si
• Molecular Weight: 647.89 g/mol
• Exact Mass: 647.31
• IUPAC Name: (4R)-4-benzyl-3-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one
• SMILES: CC(C)(C)[Si](OCCC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)/C=C\c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H45NO5Si/c1-40(2,3)47(34-21-12-6-13-22-34,35-23-14-7-15-24-35)46-28-16-25-36(37(42)27-26-31-17-8-4-9-18-31)38(43)41-33(30-45-39(41)44)29-32-19-10-5-11-20-32/h4-15,17-24,26-27,33,36-37,42H,16,25,28-30H2,1-3H3/b27-26-/t33-,36-,37+/m1/s1
• InChIKey: ICBWOGYCQPDNEM-YWAQXTHLSA-N
• XLogP: 6.62
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.89
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one (CID 59095010) is (4R)-4-benzyl-3-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one.

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

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

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

The InChIKey is ICBWOGYCQPDNEM-YWAQXTHLSA-N. The full InChI is InChI=1S/C40H45NO5Si/c1-40(2,3)47(34-21-12-6-13-22-34,35-23-14-7-15-24-35)46-28-16-25-36(37(42)27-26-31-17-8-4-9-18-31)38(43)41-33(30-45-39(41)44)29-32-19-10-5-11-20-32/h4-15,17-24,26-27,33,36-37,42H,16,25,28-30H2,1-3H3/b27-26-/t33-,36-,37+/m1/s1.

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

(4R)-4-benzyl-3-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 647.89 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[(Z,2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59095010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).