(3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol

C11H23NO3 — CID 122657813

IUPAC(3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol
SMILESCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIInChI=1S/C11H23NO3/c1-2-3-4-5-9-8(7-13)11(15)10(14)6-12-9/h8-15H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyHEXGKPRMUKYMCW-ZDCRXTMVSA-N
MW217.31 g/mol
LogP-0.13
Rot. Bonds5

About (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol

(3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol (PubChem CID 122657813) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol
PubChem CID122657813
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name(3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol
SMILESCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIInChI=1S/C11H23NO3/c1-2-3-4-5-9-8(7-13)11(15)10(14)6-12-9/h8-15H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyHEXGKPRMUKYMCW-ZDCRXTMVSA-N
XLogP-0.13
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
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 (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol?
The IUPAC name of (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol (CID 122657813) is (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol?
The canonical SMILES for (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol is CCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO.
What is the InChIKey of (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol?
The InChIKey is HEXGKPRMUKYMCW-ZDCRXTMVSA-N. The full InChI is InChI=1S/C11H23NO3/c1-2-3-4-5-9-8(7-13)11(15)10(14)6-12-9/h8-15H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol?
(3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol has a molecular weight of 217.31 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-5-(hydroxymethyl)-6-pentylpiperidine-3,4-diol is sourced from PubChem (CID 122657813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).