[(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate

C28H43NO4S — CID 11005467

IUPAC[(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate
SMILESCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N1C(=S)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C28H43NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25(32-23(3)30)27(31)29-22(2)26(33-28(29)34)24-19-16-15-17-20-24/h15-17,19-20,22,25-26H,4-14,18,21H2,1-3H3/t22-,25-,26-/m1/s1
InChIKeyHFXRBQFKGXQKRX-DNRSQYFGSA-N
MW489.72 g/mol
LogP7.28
Rot. Bonds16

About [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate

[(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate (PubChem CID 11005467) has the molecular formula C28H43NO4S and a molecular weight of 489.72 g/mol. Its IUPAC name is [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate
PubChem CID11005467
Molecular FormulaC28H43NO4S
Molecular Weight489.72 g/mol
Exact Mass489.29
IUPAC Name[(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate
SMILESCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N1C(=S)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C28H43NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25(32-23(3)30)27(31)29-22(2)26(33-28(29)34)24-19-16-15-17-20-24/h15-17,19-20,22,25-26H,4-14,18,21H2,1-3H3/t22-,25-,26-/m1/s1
InChIKeyHFXRBQFKGXQKRX-DNRSQYFGSA-N
XLogP7.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl)octanoic acid
CID 142774649
(4R,5S)-4-methyl-3-[(2R)-2-methylheptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69090577
(4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 16720436
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
bis(7-acetyloxy-2-phenylmethoxyoctadecanoate);barium(2+)
CID 101300630
(1-anilino-1-oxohexan-2-yl) acetate
CID 134107020
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101300994
2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid
CID 10769865
1-(N-methylanilino)dodecan-2-yl acetate
CID 100993533
(4R,5S)-3-(2-ethoxyacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13438718

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate?
The IUPAC name of [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate (CID 11005467) is [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate is CCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N1C(=S)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate?
The InChIKey is HFXRBQFKGXQKRX-DNRSQYFGSA-N. The full InChI is InChI=1S/C28H43NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25(32-23(3)30)27(31)29-22(2)26(33-28(29)34)24-19-16-15-17-20-24/h15-17,19-20,22,25-26H,4-14,18,21H2,1-3H3/t22-,25-,26-/m1/s1.
What are the key properties of [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate?
[(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate has a molecular weight of 489.72 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4R,5S)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-1-oxohexadecan-2-yl] acetate is sourced from PubChem (CID 11005467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).