(3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one

C13H25NO4 — CID 44566012

IUPAC(3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one
SMILESCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-14-9-10(15)11(16)12(17)13(14)18/h10-12,15-17H,2-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyARSDMUNVPUHCFJ-UTUOFQBUSA-N
MW259.35 g/mol
LogP0.27
Rot. Bonds7

About (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one

(3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one (PubChem CID 44566012) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one
PubChem CID44566012
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one
SMILESCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-14-9-10(15)11(16)12(17)13(14)18/h10-12,15-17H,2-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyARSDMUNVPUHCFJ-UTUOFQBUSA-N
XLogP0.27
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one?
The IUPAC name of (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one (CID 44566012) is (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one.
What is the SMILES notation for (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one?
The canonical SMILES for (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one is CCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O.
What is the InChIKey of (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one?
The InChIKey is ARSDMUNVPUHCFJ-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-14-9-10(15)11(16)12(17)13(14)18/h10-12,15-17H,2-9H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one?
(3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one has a molecular weight of 259.35 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4,5-trihydroxy-1-octylpiperidin-2-one is sourced from PubChem (CID 44566012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).