(2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate

C21H31NO11 — CID 3958968

IUPAC(2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCCCC1
InChIInChI=1S/C21H31NO11/c1-12(23)29-11-17(30-13(2)24)18(31-14(3)25)19(32-15(4)26)20(33-16(5)27)21(28)22-9-7-6-8-10-22/h17-20H,6-11H2,1-5H3
InChIKeyBHXGZZAZWHQQOJ-UHFFFAOYSA-N
MW473.48 g/mol
LogP0.29
Rot. Bonds10

About (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate

(2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate (PubChem CID 3958968) has the molecular formula C21H31NO11 and a molecular weight of 473.48 g/mol. Its IUPAC name is (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate.

Molecular Properties

Compound Name(2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate
PubChem CID3958968
Molecular FormulaC21H31NO11
Molecular Weight473.48 g/mol
Exact Mass473.19
IUPAC Name(2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCCCC1
InChIInChI=1S/C21H31NO11/c1-12(23)29-11-17(30-13(2)24)18(31-14(3)25)19(32-15(4)26)20(33-16(5)27)21(28)22-9-7-6-8-10-22/h17-20H,6-11H2,1-5H3
InChIKeyBHXGZZAZWHQQOJ-UHFFFAOYSA-N
XLogP0.29
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate?
The IUPAC name of (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate (CID 3958968) is (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate.
What is the SMILES notation for (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate?
The canonical SMILES for (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCCCC1.
What is the InChIKey of (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate?
The InChIKey is BHXGZZAZWHQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO11/c1-12(23)29-11-17(30-13(2)24)18(31-14(3)25)19(32-15(4)26)20(33-16(5)27)21(28)22-9-7-6-8-10-22/h17-20H,6-11H2,1-5H3.
What are the key properties of (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate?
(2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate has a molecular weight of 473.48 g/mol, XLogP of 0.29, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate is sourced from PubChem (CID 3958968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).