[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate

C20H29NO11S — CID 124798372

IUPAC[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1SCCN1C(C)=O
InChIInChI=1S/C20H29NO11S/c1-10(22)21-7-8-33-20(21)19(32-15(6)27)18(31-14(5)26)17(30-13(4)25)16(29-12(3)24)9-28-11(2)23/h16-20H,7-9H2,1-6H3/t16-,17-,18-,19+,20-/m0/s1
InChIKeyDIWNHLYTNUKILP-FSGKZVOOSA-N
MW491.52 g/mol
LogP0.20
Rot. Bonds10

About [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate (PubChem CID 124798372) has the molecular formula C20H29NO11S and a molecular weight of 491.52 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate
PubChem CID124798372
Molecular FormulaC20H29NO11S
Molecular Weight491.52 g/mol
Exact Mass491.15
IUPAC Name[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1SCCN1C(C)=O
InChIInChI=1S/C20H29NO11S/c1-10(22)21-7-8-33-20(21)19(32-15(6)27)18(31-14(5)26)17(30-13(4)25)16(29-12(3)24)9-28-11(2)23/h16-20H,7-9H2,1-6H3/t16-,17-,18-,19+,20-/m0/s1
InChIKeyDIWNHLYTNUKILP-FSGKZVOOSA-N
XLogP0.20
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate (CID 124798372) is [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1SCCN1C(C)=O.
What is the InChIKey of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate?
The InChIKey is DIWNHLYTNUKILP-FSGKZVOOSA-N. The full InChI is InChI=1S/C20H29NO11S/c1-10(22)21-7-8-33-20(21)19(32-15(6)27)18(31-14(5)26)17(30-13(4)25)16(29-12(3)24)9-28-11(2)23/h16-20H,7-9H2,1-6H3/t16-,17-,18-,19+,20-/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate?
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate has a molecular weight of 491.52 g/mol, XLogP of 0.20, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate is sourced from PubChem (CID 124798372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).