3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate

C18H29NO6S3 — CID 129028518

IUPAC3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)C1N(C(=O)OC(C)OC(=O)CCCCC2CCSS2)CSC1(C)C
InChIInChI=1S/C18H29NO6S3/c1-12(24-14(20)8-6-5-7-13-9-10-27-28-13)25-17(22)19-11-26-18(2,3)15(19)16(21)23-4/h12-13,15H,5-11H2,1-4H3
InChIKeyGZIBYCSBIXHQOK-UHFFFAOYSA-N
MW451.63 g/mol
LogP4.05
Rot. Bonds8

About 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate

3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 129028518) has the molecular formula C18H29NO6S3 and a molecular weight of 451.63 g/mol. Its IUPAC name is 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID129028518
Molecular FormulaC18H29NO6S3
Molecular Weight451.63 g/mol
Exact Mass451.12
IUPAC Name3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)C1N(C(=O)OC(C)OC(=O)CCCCC2CCSS2)CSC1(C)C
InChIInChI=1S/C18H29NO6S3/c1-12(24-14(20)8-6-5-7-13-9-10-27-28-13)25-17(22)19-11-26-18(2,3)15(19)16(21)23-4/h12-13,15H,5-11H2,1-4H3
InChIKeyGZIBYCSBIXHQOK-UHFFFAOYSA-N
XLogP4.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (CID 129028518) is 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is COC(=O)C1N(C(=O)OC(C)OC(=O)CCCCC2CCSS2)CSC1(C)C.
What is the InChIKey of 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is GZIBYCSBIXHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6S3/c1-12(24-14(20)8-6-5-7-13-9-10-27-28-13)25-17(22)19-11-26-18(2,3)15(19)16(21)23-4/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 451.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 129028518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).