(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol

C11H23NO5 — CID 10586706

IUPAC(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCN1[C@H](CO)[C@@H](O)C(O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C11H23NO5/c1-2-3-4-12-7(5-13)9(15)11(17)10(16)8(12)6-14/h7-11,13-17H,2-6H2,1H3/t7-,8+,9-,10+,11?
InChIKeyZQVLWTTWYIVORB-XICIVTQQSA-N
MW249.31 g/mol
LogP-2.09
Rot. Bonds5

About (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 10586706) has the molecular formula C11H23NO5 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID10586706
Molecular FormulaC11H23NO5
Molecular Weight249.31 g/mol
Exact Mass249.16
IUPAC Name(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCN1[C@H](CO)[C@@H](O)C(O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C11H23NO5/c1-2-3-4-12-7(5-13)9(15)11(17)10(16)8(12)6-14/h7-11,13-17H,2-6H2,1H3/t7-,8+,9-,10+,11?
InChIKeyZQVLWTTWYIVORB-XICIVTQQSA-N
XLogP-2.09
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol (CID 10586706) is (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol is CCCCN1[C@H](CO)[C@@H](O)C(O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is ZQVLWTTWYIVORB-XICIVTQQSA-N. The full InChI is InChI=1S/C11H23NO5/c1-2-3-4-12-7(5-13)9(15)11(17)10(16)8(12)6-14/h7-11,13-17H,2-6H2,1H3/t7-,8+,9-,10+,11?.
What are the key properties of (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 249.31 g/mol, XLogP of -2.09, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 10586706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).