1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate

C30H31NO7 — CID 90662439

IUPAC1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate
SMILESCOC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H31NO7/c1-20(32)26(29(34)37-19-21-12-6-3-7-13-21)24(18-25(33)36-2)31-27(22-14-8-4-9-15-22)28(38-30(31)35)23-16-10-5-11-17-23/h3-17,20,24,26-28,32H,18-19H2,1-2H3/t20?,24?,26?,27-,28+/m0/s1
InChIKeyXMOIYHJTZCPCDL-RAXPXQGCSA-N
MW517.58 g/mol
LogP4.59
Rot. Bonds10

About 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate

1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate (PubChem CID 90662439) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate
PubChem CID90662439
Molecular FormulaC30H31NO7
Molecular Weight517.58 g/mol
Exact Mass517.21
IUPAC Name1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate
SMILESCOC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H31NO7/c1-20(32)26(29(34)37-19-21-12-6-3-7-13-21)24(18-25(33)36-2)31-27(22-14-8-4-9-15-22)28(38-30(31)35)23-16-10-5-11-17-23/h3-17,20,24,26-28,32H,18-19H2,1-2H3/t20?,24?,26?,27-,28+/m0/s1
InChIKeyXMOIYHJTZCPCDL-RAXPXQGCSA-N
XLogP4.59
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate (CID 90662439) is 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate is COC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate?
The InChIKey is XMOIYHJTZCPCDL-RAXPXQGCSA-N. The full InChI is InChI=1S/C30H31NO7/c1-20(32)26(29(34)37-19-21-12-6-3-7-13-21)24(18-25(33)36-2)31-27(22-14-8-4-9-15-22)28(38-30(31)35)23-16-10-5-11-17-23/h3-17,20,24,26-28,32H,18-19H2,1-2H3/t20?,24?,26?,27-,28+/m0/s1.
What are the key properties of 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate?
1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate has a molecular weight of 517.58 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate is sourced from PubChem (CID 90662439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).