(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one

C43H47NO5Si — CID 134865703

About (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 134865703) has the molecular formula C43H47NO5Si and a molecular weight of 685.94 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 134865703
• Molecular Formula: C43H47NO5Si
• Molecular Weight: 685.94 g/mol
• Exact Mass: 685.32
• IUPAC Name: (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one
• SMILES: CC(C)(C)[Si](OCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1cccc2ccccc12)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H47NO5Si/c1-43(2,3)50(35-22-9-5-10-23-35,36-24-11-6-12-25-36)49-29-16-15-27-39(40(45)38-28-17-21-33-20-13-14-26-37(33)38)41(46)44-34(31-48-42(44)47)30-32-18-7-4-8-19-32/h4-14,17-26,28,34,39-40,45H,15-16,27,29-31H2,1-3H3/t34-,39-,40+/m0/s1
• InChIKey: NPHMJUJKWUGLSD-SEQRUIBASA-N
• XLogP: 7.83
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.94
LogP ≤ 5	7.83
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 (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one (CID 134865703) is (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one is CC(C)(C)[Si](OCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1cccc2ccccc12)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one?

The InChIKey is NPHMJUJKWUGLSD-SEQRUIBASA-N. The full InChI is InChI=1S/C43H47NO5Si/c1-43(2,3)50(35-22-9-5-10-23-35,36-24-11-6-12-25-36)49-29-16-15-27-39(40(45)38-28-17-21-33-20-13-14-26-37(33)38)41(46)44-34(31-48-42(44)47)30-32-18-7-4-8-19-32/h4-14,17-26,28,34,39-40,45H,15-16,27,29-31H2,1-3H3/t34-,39-,40+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 685.94 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(naphthalen-1-yl)methyl]hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134865703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).