(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C25H31NO6 — CID 10884713

IUPAC(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C25H31NO6/c1-16(14-31-15-19-10-12-21(30-4)13-11-19)22(27)17(2)24(28)26-18(3)23(32-25(26)29)20-8-6-5-7-9-20/h5-13,16-18,22-23,27H,14-15H2,1-4H3/t16-,17+,18+,22-,23+/m0/s1
InChIKeyVQTKBJMXYZTWIE-RQKGZFLVSA-N
MW441.52 g/mol
LogP3.95
Rot. Bonds9

About (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 10884713) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID10884713
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C25H31NO6/c1-16(14-31-15-19-10-12-21(30-4)13-11-19)22(27)17(2)24(28)26-18(3)23(32-25(26)29)20-8-6-5-7-9-20/h5-13,16-18,22-23,27H,14-15H2,1-4H3/t16-,17+,18+,22-,23+/m0/s1
InChIKeyVQTKBJMXYZTWIE-RQKGZFLVSA-N
XLogP3.95
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 10884713) is (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is COc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)cc1.
What is the InChIKey of (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is VQTKBJMXYZTWIE-RQKGZFLVSA-N. The full InChI is InChI=1S/C25H31NO6/c1-16(14-31-15-19-10-12-21(30-4)13-11-19)22(27)17(2)24(28)26-18(3)23(32-25(26)29)20-8-6-5-7-9-20/h5-13,16-18,22-23,27H,14-15H2,1-4H3/t16-,17+,18+,22-,23+/m0/s1.
What are the key properties of (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 441.52 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10884713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).