(2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol

C14H29NO3 — CID 155549444

IUPAC(2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol
SMILESCCCCCCCC[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1C
InChIInChI=1S/C14H29NO3/c1-3-4-5-6-7-8-9-11-13(17)14(18)12(16)10-15(11)2/h11-14,16-18H,3-10H2,1-2H3/t11-,12+,13+,14+/m0/s1
InChIKeyKHZBDDPHSPLJDP-REWJHTLYSA-N
MW259.39 g/mol
LogP1.13
Rot. Bonds7

About (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol

(2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol (PubChem CID 155549444) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol
PubChem CID155549444
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name(2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol
SMILESCCCCCCCC[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1C
InChIInChI=1S/C14H29NO3/c1-3-4-5-6-7-8-9-11-13(17)14(18)12(16)10-15(11)2/h11-14,16-18H,3-10H2,1-2H3/t11-,12+,13+,14+/m0/s1
InChIKeyKHZBDDPHSPLJDP-REWJHTLYSA-N
XLogP1.13
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.13
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 (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol (CID 155549444) is (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol is CCCCCCCC[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1C.
What is the InChIKey of (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol?
The InChIKey is KHZBDDPHSPLJDP-REWJHTLYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-3-4-5-6-7-8-9-11-13(17)14(18)12(16)10-15(11)2/h11-14,16-18H,3-10H2,1-2H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol?
(2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol has a molecular weight of 259.39 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-1-methyl-2-octylpiperidine-3,4,5-triol is sourced from PubChem (CID 155549444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).