methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate

C21H37NO5S — CID 88833645

IUPACmethyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate
SMILESCCCCCCC[C@H](OC(C)=O)C1SCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H37NO5S/c1-4-5-6-7-10-13-18(27-17(2)23)21-22(19(24)16-28-21)15-12-9-8-11-14-20(25)26-3/h18,21H,4-16H2,1-3H3/t18-,21?/m0/s1
InChIKeyYVALVYLATHUTLJ-YMXDCFFPSA-N
MW415.60 g/mol
LogP4.30
Rot. Bonds15

About methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate

methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate (PubChem CID 88833645) has the molecular formula C21H37NO5S and a molecular weight of 415.60 g/mol. Its IUPAC name is methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate
PubChem CID88833645
Molecular FormulaC21H37NO5S
Molecular Weight415.60 g/mol
Exact Mass415.24
IUPAC Namemethyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate
SMILESCCCCCCC[C@H](OC(C)=O)C1SCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H37NO5S/c1-4-5-6-7-10-13-18(27-17(2)23)21-22(19(24)16-28-21)15-12-9-8-11-14-20(25)26-3/h18,21H,4-16H2,1-3H3/t18-,21?/m0/s1
InChIKeyYVALVYLATHUTLJ-YMXDCFFPSA-N
XLogP4.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
methyl 6-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate
CID 3806298
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate
CID 90470265
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 6-acetyldodecanoate
CID 101282225
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate?
The IUPAC name of methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate (CID 88833645) is methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate is CCCCCCC[C@H](OC(C)=O)C1SCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate?
The InChIKey is YVALVYLATHUTLJ-YMXDCFFPSA-N. The full InChI is InChI=1S/C21H37NO5S/c1-4-5-6-7-10-13-18(27-17(2)23)21-22(19(24)16-28-21)15-12-9-8-11-14-20(25)26-3/h18,21H,4-16H2,1-3H3/t18-,21?/m0/s1.
What are the key properties of methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate?
methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate has a molecular weight of 415.60 g/mol, XLogP of 4.30, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate is sourced from PubChem (CID 88833645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).