[(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate

C42H49NO10 — CID 6667992

About [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate

[(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate (PubChem CID 6667992) has the molecular formula C42H49NO10 and a molecular weight of 727.85 g/mol. Its IUPAC name is [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
• PubChem CID: 6667992
• Molecular Formula: C42H49NO10
• Molecular Weight: 727.85 g/mol
• Exact Mass: 727.34
• IUPAC Name: [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
• SMILES: CC(=O)O[C@H](C(=O)C=C(C(=O)CCCOC[C@@H](CO)OCc1ccccc1)c1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C42H49NO10/c1-28(2)37-27-52-42(49)43(37)41(48)36(22-31-14-7-5-8-15-31)40(53-30(4)45)39(47)23-35(33-18-11-13-29(3)21-33)38(46)19-12-20-50-26-34(24-44)51-25-32-16-9-6-10-17-32/h5-11,13-18,21,23,28,34,36-37,40,44H,12,19-20,22,24-27H2,1-4H3/t34-,36+,37-,40+/m1/s1
• InChIKey: BOEHXKUFNSLOMO-LCOGNHSMSA-N
• XLogP: 5.69
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.85
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The IUPAC name of [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate (CID 6667992) is [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate.

What is the SMILES notation for [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The canonical SMILES for [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate is CC(=O)O[C@H](C(=O)C=C(C(=O)CCCOC[C@@H](CO)OCc1ccccc1)c1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C.

What is the InChIKey of [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The InChIKey is BOEHXKUFNSLOMO-LCOGNHSMSA-N. The full InChI is InChI=1S/C42H49NO10/c1-28(2)37-27-52-42(49)43(37)41(48)36(22-31-14-7-5-8-15-31)40(53-30(4)45)39(47)23-35(33-18-11-13-29(3)21-33)38(46)19-12-20-50-26-34(24-44)51-25-32-16-9-6-10-17-32/h5-11,13-18,21,23,28,34,36-37,40,44H,12,19-20,22,24-27H2,1-4H3/t34-,36+,37-,40+/m1/s1.

What are the key properties of [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

[(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate has a molecular weight of 727.85 g/mol, XLogP of 5.69, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate is sourced from PubChem (CID 6667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).