methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate

C21H31NO13S — CID 3434320

IUPACmethyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)N1CO
InChIInChI=1S/C21H31NO13S/c1-10(24)31-7-16(32-11(2)25)17(33-12(3)26)18(34-13(4)27)19(35-14(5)28)20-22(9-23)15(8-36-20)21(29)30-6/h15-20,23H,7-9H2,1-6H3
InChIKeyOPEDNMHDBFWXJL-UHFFFAOYSA-N
MW537.54 g/mol
LogP-0.86
Rot. Bonds12

About methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate

methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 3434320) has the molecular formula C21H31NO13S and a molecular weight of 537.54 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
PubChem CID3434320
Molecular FormulaC21H31NO13S
Molecular Weight537.54 g/mol
Exact Mass537.15
IUPAC Namemethyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)N1CO
InChIInChI=1S/C21H31NO13S/c1-10(24)31-7-16(32-11(2)25)17(33-12(3)26)18(34-13(4)27)19(35-14(5)28)20-22(9-23)15(8-36-20)21(29)30-6/h15-20,23H,7-9H2,1-6H3
InChIKeyOPEDNMHDBFWXJL-UHFFFAOYSA-N
XLogP-0.86
TPSA181.27 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate (CID 3434320) is methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSC(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)N1CO.
What is the InChIKey of methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is OPEDNMHDBFWXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO13S/c1-10(24)31-7-16(32-11(2)25)17(33-12(3)26)18(34-13(4)27)19(35-14(5)28)20-22(9-23)15(8-36-20)21(29)30-6/h15-20,23H,7-9H2,1-6H3.
What are the key properties of methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate?
methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 537.54 g/mol, XLogP of -0.86, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 3434320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).