[(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate

C18H25NO5 — CID 139252379

IUPAC[(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate
SMILESCCC[C@@H](OC(=O)c1c(C)cc(C)cc1C)[C@@H](O)[C@@H]1COC(=O)N1
InChIInChI=1S/C18H25NO5/c1-5-6-14(16(20)13-9-23-18(22)19-13)24-17(21)15-11(3)7-10(2)8-12(15)4/h7-8,13-14,16,20H,5-6,9H2,1-4H3,(H,19,22)/t13-,14+,16-/m0/s1
InChIKeyICUFEVURUSMZCH-LZWOXQAQSA-N
MW335.40 g/mol
LogP2.41
Rot. Bonds6

About [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate

[(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 139252379) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate
PubChem CID139252379
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate
SMILESCCC[C@@H](OC(=O)c1c(C)cc(C)cc1C)[C@@H](O)[C@@H]1COC(=O)N1
InChIInChI=1S/C18H25NO5/c1-5-6-14(16(20)13-9-23-18(22)19-13)24-17(21)15-11(3)7-10(2)8-12(15)4/h7-8,13-14,16,20H,5-6,9H2,1-4H3,(H,19,22)/t13-,14+,16-/m0/s1
InChIKeyICUFEVURUSMZCH-LZWOXQAQSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
CID 10480947
(4S,9R,11S,14R,15S,20Z)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
CID 52946305
(4S,9R,11S,14R,15S)-14-hydroxy-15-(2-methylpropyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,22(26),23-tetraene-2,7,13,17-tetrone
CID 44343782
[(1S)-6-hydroxy-1-[(4R)-2-oxo-1,3-oxazolidin-4-yl]hexyl] benzoate
CID 392902
(1-Amino-2-hydroxypropyl) 3-[2-(carbamoylamino)ethyl]-2-fluoro-4,5-dimethylbenzoate
CID 141767009
(2,5-Dihydroxypyrrolidin-3-yl) 2-fluoro-4-phenylbenzoate
CID 142774131
2-methyl-5-[[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl]benzoic acid
CID 91225875
methyl 4-[(S)-benzoyloxy-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl]benzoate
CID 135065470
[(1R,2R)-1-hydroxy-1-[(4R)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate
CID 139252372
Methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate
CID 170832666
Methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate
CID 170832669
Methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate
CID 170832979

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate (CID 139252379) is [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate is CCC[C@@H](OC(=O)c1c(C)cc(C)cc1C)[C@@H](O)[C@@H]1COC(=O)N1.
What is the InChIKey of [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is ICUFEVURUSMZCH-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-6-14(16(20)13-9-23-18(22)19-13)24-17(21)15-11(3)7-10(2)8-12(15)4/h7-8,13-14,16,20H,5-6,9H2,1-4H3,(H,19,22)/t13-,14+,16-/m0/s1.
What are the key properties of [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate?
[(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 335.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-hydroxy-1-[(4S)-2-oxo-1,3-oxazolidin-4-yl]pentan-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 139252379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).