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

C24H27NO7 — CID 90662603

IUPAC1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate
SMILESCOC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO7/c1-16(26)22(23(28)31-14-17-9-5-3-6-10-17)19(13-21(27)30-2)25-20(15-32-24(25)29)18-11-7-4-8-12-18/h3-12,16,19-20,22,26H,13-15H2,1-2H3/t16?,19?,20-,22?/m1/s1
InChIKeyKETIUJUPFPSRLV-YDTYHVGYSA-N
MW441.48 g/mol
LogP2.85
Rot. Bonds9

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

1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate (PubChem CID 90662603) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate
PubChem CID90662603
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate
SMILESCOC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO7/c1-16(26)22(23(28)31-14-17-9-5-3-6-10-17)19(13-21(27)30-2)25-20(15-32-24(25)29)18-11-7-4-8-12-18/h3-12,16,19-20,22,26H,13-15H2,1-2H3/t16?,19?,20-,22?/m1/s1
InChIKeyKETIUJUPFPSRLV-YDTYHVGYSA-N
XLogP2.85
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.85
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)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate (CID 90662603) is 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate is COC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate?
The InChIKey is KETIUJUPFPSRLV-YDTYHVGYSA-N. The full InChI is InChI=1S/C24H27NO7/c1-16(26)22(23(28)31-14-17-9-5-3-6-10-17)19(13-21(27)30-2)25-20(15-32-24(25)29)18-11-7-4-8-12-18/h3-12,16,19-20,22,26H,13-15H2,1-2H3/t16?,19?,20-,22?/m1/s1.
What are the key properties of 1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate?
1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate has a molecular weight of 441.48 g/mol, XLogP of 2.85, 9 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)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate is sourced from PubChem (CID 90662603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).