[(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate

C20H25NO5 — CID 10067012

IUPAC[(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate
SMILESC/C=C(\C)[C@H](OC(C)=O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C20H25NO5/c1-6-12(2)17(25-15(5)22)13(3)19(23)21-14(4)18(26-20(21)24)16-10-8-7-9-11-16/h6-11,13-14,17-18H,1-5H3/b12-6+/t13-,14-,17+,18-/m1/s1
InChIKeyURKMXUBPILIEBK-SMKVCJCRSA-N
MW359.42 g/mol
LogP3.63
Rot. Bonds5

About [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate

[(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate (PubChem CID 10067012) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate
PubChem CID10067012
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate
SMILESC/C=C(\C)[C@H](OC(C)=O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C20H25NO5/c1-6-12(2)17(25-15(5)22)13(3)19(23)21-14(4)18(26-20(21)24)16-10-8-7-9-11-16/h6-11,13-14,17-18H,1-5H3/b12-6+/t13-,14-,17+,18-/m1/s1
InChIKeyURKMXUBPILIEBK-SMKVCJCRSA-N
XLogP3.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
C16H26Ino2
CID 16682312
(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
Ephedroxane
CID 161171
1,2,4-Trimethyl-3-phenylpyrrolidin-3-yl propanoate
CID 3063630
3-Oxazolidinecarboxylic acid, 4-(1-methylethyl)-2,5-dioxo-, phenylmethyl ester, (4S)-
CID 11065729
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate?
The IUPAC name of [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate (CID 10067012) is [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate.
What is the SMILES notation for [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate?
The canonical SMILES for [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate is C/C=C(\C)[C@H](OC(C)=O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate?
The InChIKey is URKMXUBPILIEBK-SMKVCJCRSA-N. The full InChI is InChI=1S/C20H25NO5/c1-6-12(2)17(25-15(5)22)13(3)19(23)21-14(4)18(26-20(21)24)16-10-8-7-9-11-16/h6-11,13-14,17-18H,1-5H3/b12-6+/t13-,14-,17+,18-/m1/s1.
What are the key properties of [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate?
[(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate has a molecular weight of 359.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate is sourced from PubChem (CID 10067012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).