[(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate

C30H37NO9 — CID 25108434

IUPAC[(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate
SMILESCOCCOCOC[C@@]1([C@@H](OC(=O)c2ccccc2)[C@H]2CCCCC2=O)COC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C30H37NO9/c1-35-16-17-37-21-38-19-30(20-39-29(34)31(30)18-22-12-14-24(36-2)15-13-22)27(25-10-6-7-11-26(25)32)40-28(33)23-8-4-3-5-9-23/h3-5,8-9,12-15,25,27H,6-7,10-11,16-21H2,1-2H3/t25-,27-,30-/m0/s1
InChIKeyVPGVBSZOBKDTPO-XXJPWZBZSA-N
MW555.62 g/mol
LogP4.01
Rot. Bonds14

About [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate

[(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate (PubChem CID 25108434) has the molecular formula C30H37NO9 and a molecular weight of 555.62 g/mol. Its IUPAC name is [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate.

Molecular Properties

Compound Name[(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate
PubChem CID25108434
Molecular FormulaC30H37NO9
Molecular Weight555.62 g/mol
Exact Mass555.25
IUPAC Name[(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate
SMILESCOCCOCOC[C@@]1([C@@H](OC(=O)c2ccccc2)[C@H]2CCCCC2=O)COC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C30H37NO9/c1-35-16-17-37-21-38-19-30(20-39-29(34)31(30)18-22-12-14-24(36-2)15-13-22)27(25-10-6-7-11-26(25)32)40-28(33)23-8-4-3-5-9-23/h3-5,8-9,12-15,25,27H,6-7,10-11,16-21H2,1-2H3/t25-,27-,30-/m0/s1
InChIKeyVPGVBSZOBKDTPO-XXJPWZBZSA-N
XLogP4.01
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate?
The IUPAC name of [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate (CID 25108434) is [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate.
What is the SMILES notation for [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate?
The canonical SMILES for [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate is COCCOCOC[C@@]1([C@@H](OC(=O)c2ccccc2)[C@H]2CCCCC2=O)COC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate?
The InChIKey is VPGVBSZOBKDTPO-XXJPWZBZSA-N. The full InChI is InChI=1S/C30H37NO9/c1-35-16-17-37-21-38-19-30(20-39-29(34)31(30)18-22-12-14-24(36-2)15-13-22)27(25-10-6-7-11-26(25)32)40-28(33)23-8-4-3-5-9-23/h3-5,8-9,12-15,25,27H,6-7,10-11,16-21H2,1-2H3/t25-,27-,30-/m0/s1.
What are the key properties of [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate?
[(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate has a molecular weight of 555.62 g/mol, XLogP of 4.01, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(4S)-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]-[(1R)-2-oxocyclohexyl]methyl] benzoate is sourced from PubChem (CID 25108434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).