methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate

C16H25NO10S — CID 90360473

IUPACmethyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(C(O)C(OC(C)=O)C(OC(C)=O)C(O)COC(C)=O)N1
InChIInChI=1S/C16H25NO10S/c1-7(18)25-5-11(21)13(26-8(2)19)14(27-9(3)20)12(22)15-17-10(6-28-15)16(23)24-4/h10-15,17,21-22H,5-6H2,1-4H3
InChIKeyLPCQGBGBVWGEMI-UHFFFAOYSA-N
MW423.44 g/mol
LogP-1.66
Rot. Bonds9

About methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate

methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 90360473) has the molecular formula C16H25NO10S and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate
PubChem CID90360473
Molecular FormulaC16H25NO10S
Molecular Weight423.44 g/mol
Exact Mass423.12
IUPAC Namemethyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(C(O)C(OC(C)=O)C(OC(C)=O)C(O)COC(C)=O)N1
InChIInChI=1S/C16H25NO10S/c1-7(18)25-5-11(21)13(26-8(2)19)14(27-9(3)20)12(22)15-17-10(6-28-15)16(23)24-4/h10-15,17,21-22H,5-6H2,1-4H3
InChIKeyLPCQGBGBVWGEMI-UHFFFAOYSA-N
XLogP-1.66
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-2,3,5-triacetyloxy-4-hydroxypentanoate
CID 59899532
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
methyl (2R,4R)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 101131848
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 28775163
methyl (2R,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate
CID 101420910
methyl 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
CID 3781715
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
methyl (2S,4R)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 101131834
methyl (2R)-3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
CID 11837462

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate (CID 90360473) is methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSC(C(O)C(OC(C)=O)C(OC(C)=O)C(O)COC(C)=O)N1.
What is the InChIKey of methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is LPCQGBGBVWGEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO10S/c1-7(18)25-5-11(21)13(26-8(2)19)14(27-9(3)20)12(22)15-17-10(6-28-15)16(23)24-4/h10-15,17,21-22H,5-6H2,1-4H3.
What are the key properties of methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate?
methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 423.44 g/mol, XLogP of -1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,5-triacetyloxy-1,4-dihydroxypentyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 90360473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).