(2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione

C24H33NO5Si — CID 134942467

IUPAC(2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione
SMILESC[C@@H](C(=O)[C@H](C)[C@@H](O)CCC#C[Si](C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H33NO5Si/c1-17(21(26)13-9-10-14-31(3,4)5)22(27)18(2)23(28)25-20(16-30-24(25)29)15-19-11-7-6-8-12-19/h6-8,11-12,17-18,20-21,26H,9,13,15-16H2,1-5H3/t17-,18+,20+,21+/m1/s1
InChIKeyQJBZTIKPSOFKAL-ZFMNYDKASA-N
MW443.62 g/mol
LogP3.44
Rot. Bonds8

About (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione

(2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione (PubChem CID 134942467) has the molecular formula C24H33NO5Si and a molecular weight of 443.62 g/mol. Its IUPAC name is (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione.

Molecular Properties

Compound Name(2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione
PubChem CID134942467
Molecular FormulaC24H33NO5Si
Molecular Weight443.62 g/mol
Exact Mass443.21
IUPAC Name(2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione
SMILESC[C@@H](C(=O)[C@H](C)[C@@H](O)CCC#C[Si](C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H33NO5Si/c1-17(21(26)13-9-10-14-31(3,4)5)22(27)18(2)23(28)25-20(16-30-24(25)29)15-19-11-7-6-8-12-19/h6-8,11-12,17-18,20-21,26H,9,13,15-16H2,1-5H3/t17-,18+,20+,21+/m1/s1
InChIKeyQJBZTIKPSOFKAL-ZFMNYDKASA-N
XLogP3.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethylheptane-1,3-dione
CID 10991632
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-[(2R,3S,5S)-3,5,6-trihydroxy-2-methylhexanoyl]-1,3-oxazolidin-2-one
CID 11782674
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516
(4R)-4-benzyl-3-[(E)-2-[(1S)-1-hydroxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
CID 123710125
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione?
The IUPAC name of (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione (CID 134942467) is (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione.
What is the SMILES notation for (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione?
The canonical SMILES for (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione is C[C@@H](C(=O)[C@H](C)[C@@H](O)CCC#C[Si](C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione?
The InChIKey is QJBZTIKPSOFKAL-ZFMNYDKASA-N. The full InChI is InChI=1S/C24H33NO5Si/c1-17(21(26)13-9-10-14-31(3,4)5)22(27)18(2)23(28)25-20(16-30-24(25)29)15-19-11-7-6-8-12-19/h6-8,11-12,17-18,20-21,26H,9,13,15-16H2,1-5H3/t17-,18+,20+,21+/m1/s1.
What are the key properties of (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione?
(2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione has a molecular weight of 443.62 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethyl-9-trimethylsilylnon-8-yne-1,3-dione is sourced from PubChem (CID 134942467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).