methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate

C22H31NO13S — CID 2825783

IUPACmethyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O
InChIInChI=1S/C22H31NO13S/c1-10(24)23-16(22(30)31-7)9-37-21(23)20(36-15(6)29)19(35-14(5)28)18(34-13(4)27)17(33-12(3)26)8-32-11(2)25/h16-21H,8-9H2,1-7H3/t16-,17+,18-,19-,20+,21-/m0/s1
InChIKeyBGKAKBCIPMOKCW-FITZOCOBSA-N
MW549.55 g/mol
LogP-0.26
Rot. Bonds11

About methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate

methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 2825783) has the molecular formula C22H31NO13S and a molecular weight of 549.55 g/mol. Its IUPAC name is methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate
PubChem CID2825783
Molecular FormulaC22H31NO13S
Molecular Weight549.55 g/mol
Exact Mass549.15
IUPAC Namemethyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O
InChIInChI=1S/C22H31NO13S/c1-10(24)23-16(22(30)31-7)9-37-21(23)20(36-15(6)29)19(35-14(5)28)18(34-13(4)27)17(33-12(3)26)8-32-11(2)25/h16-21H,8-9H2,1-7H3/t16-,17+,18-,19-,20+,21-/m0/s1
InChIKeyBGKAKBCIPMOKCW-FITZOCOBSA-N
XLogP-0.26
TPSA178.11 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate (CID 2825783) is methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1CS[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O.
What is the InChIKey of methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is BGKAKBCIPMOKCW-FITZOCOBSA-N. The full InChI is InChI=1S/C22H31NO13S/c1-10(24)23-16(22(30)31-7)9-37-21(23)20(36-15(6)29)19(35-14(5)28)18(34-13(4)27)17(33-12(3)26)8-32-11(2)25/h16-21H,8-9H2,1-7H3/t16-,17+,18-,19-,20+,21-/m0/s1.
What are the key properties of methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate?
methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 549.55 g/mol, XLogP of -0.26, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 2825783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).