(4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one

C22H29NO6 — CID 71725812

IUPAC(4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C22H29NO6/c1-7-15-17(29-22(5,6)28-15)18(24)21(3,4)19(25)23-16(13(2)27-20(23)26)14-11-9-8-10-12-14/h7-13,15-18,24H,1H2,2-6H3/t13-,15-,16-,17-,18+/m0/s1
InChIKeyKNBMNYUWBUNTIF-PEJOBZMASA-N
MW403.48 g/mol
LogP3.19
Rot. Bonds5

About (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71725812) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID71725812
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C22H29NO6/c1-7-15-17(29-22(5,6)28-15)18(24)21(3,4)19(25)23-16(13(2)27-20(23)26)14-11-9-8-10-12-14/h7-13,15-18,24H,1H2,2-6H3/t13-,15-,16-,17-,18+/m0/s1
InChIKeyKNBMNYUWBUNTIF-PEJOBZMASA-N
XLogP3.19
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(S)-3-((2R,3R)-3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl)-4-benzyloxazolidin-2-one
CID 90281141
4-benzyl-3-[(2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 90281142
(S)-3-((2R,3R)-3-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl)-4-isopropyl-5,5-diphenyloxazolidin-2-one
CID 90281150
3-[(2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90281151
(4R)-3-[(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118423801
3-[(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-5,5-diphenyl-1,3-oxazolidin-2-one
CID 129035308
(4S)-3-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11588284
(4R)-3-[(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 44604407
(4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 44604558
(4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
CID 134839705
[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopropyl] acetate
CID 176430319
(4S)-4-benzyl-3-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 77106965

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one (CID 71725812) is (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is KNBMNYUWBUNTIF-PEJOBZMASA-N. The full InChI is InChI=1S/C22H29NO6/c1-7-15-17(29-22(5,6)28-15)18(24)21(3,4)19(25)23-16(13(2)27-20(23)26)14-11-9-8-10-12-14/h7-13,15-18,24H,1H2,2-6H3/t13-,15-,16-,17-,18+/m0/s1.
What are the key properties of (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 403.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71725812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).