(4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one

C26H39NO3 — CID 135050477

IUPAC(4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCCC#C[C@@H](O)[C@@H]1COC(=O)N1Cc1ccccc1
InChIInChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)24-22-30-26(29)27(24)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,28H,2-13,21-22H2,1H3/t24-,25+/m0/s1
InChIKeyCCSMYPHPUUVAOR-LOSJGSFVSA-N
MW413.60 g/mol
LogP6.07
Rot. Bonds14

About (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one

(4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one (PubChem CID 135050477) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one
PubChem CID135050477
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name(4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCCC#C[C@@H](O)[C@@H]1COC(=O)N1Cc1ccccc1
InChIInChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)24-22-30-26(29)27(24)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,28H,2-13,21-22H2,1H3/t24-,25+/m0/s1
InChIKeyCCSMYPHPUUVAOR-LOSJGSFVSA-N
XLogP6.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-4,5,5-trimethyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 3438279
3-Benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 2793798
(R)-3-(4-((cyclohexyl(methyl)amino)methyl)benzyl)-5-methyloxazolidin-2-one
CID 44591685
(5R)-5-methyl-3-(4-(1-(piperidin-1-yl)ethyl)benzyl)oxazolidin-2-one
CID 44591686
3-(2-Fluoro-3-methylbenzyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72887301
(5S)-5-(Hydroxymethyl)-3-[(1R)-1-phenylethyl]-2-oxazolidinone
CID 728617
(2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol
CID 11129586
3-Benzyl-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-en-1-yl)-1,3-oxazolidin-2-one
CID 4036205
(4S)-3-benzyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10704100
Ormlfknkrrwlor-irxdydnusa-
CID 15349927
(5R)-5-(iodomethyl)-3-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-one
CID 15920917
Jglqlanqixuqod-rdgatrhjsa-
CID 23243584

Frequently Asked Questions

What is the IUPAC name of (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one (CID 135050477) is (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCCC#C[C@@H](O)[C@@H]1COC(=O)N1Cc1ccccc1.
What is the InChIKey of (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one?
The InChIKey is CCSMYPHPUUVAOR-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)24-22-30-26(29)27(24)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,28H,2-13,21-22H2,1H3/t24-,25+/m0/s1.
What are the key properties of (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one?
(4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one has a molecular weight of 413.60 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135050477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).