(2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol

C13H27NO3 — CID 155527378

IUPAC(2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol
SMILESCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-10-12(16)13(17)11(15)9-14-10/h10-17H,2-9H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKeyMGETUKQLQDZANV-FDYHWXHSSA-N
MW245.36 g/mol
LogP0.79
Rot. Bonds7

About (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol

(2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol (PubChem CID 155527378) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol
PubChem CID155527378
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol
SMILESCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-10-12(16)13(17)11(15)9-14-10/h10-17H,2-9H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKeyMGETUKQLQDZANV-FDYHWXHSSA-N
XLogP0.79
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.79
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 (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol (CID 155527378) is (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol is CCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol?
The InChIKey is MGETUKQLQDZANV-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-10-12(16)13(17)11(15)9-14-10/h10-17H,2-9H2,1H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol?
(2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol has a molecular weight of 245.36 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-octylpiperidine-3,4,5-triol is sourced from PubChem (CID 155527378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).