(2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol

C11H20NO3+ — CID 159261891

IUPAC(2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol
SMILESOC1C=CC([NH+]2CCCCC2)C(O)[C@H]1O
InChIInChI=1S/C11H19NO3/c13-9-5-4-8(10(14)11(9)15)12-6-2-1-3-7-12/h4-5,8-11,13-15H,1-3,6-7H2/p+1/t8?,9?,10?,11-/m0/s1
InChIKeyKWPQANTZOMUXHS-QUBJWBRDSA-O
MW214.28 g/mol
LogP-1.92
Rot. Bonds1

About (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol

(2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol (PubChem CID 159261891) has the molecular formula C11H20NO3+ and a molecular weight of 214.28 g/mol. Its IUPAC name is (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol
PubChem CID159261891
Molecular FormulaC11H20NO3+
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name(2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol
SMILESOC1C=CC([NH+]2CCCCC2)C(O)[C@H]1O
InChIInChI=1S/C11H19NO3/c13-9-5-4-8(10(14)11(9)15)12-6-2-1-3-7-12/h4-5,8-11,13-15H,1-3,6-7H2/p+1/t8?,9?,10?,11-/m0/s1
InChIKeyKWPQANTZOMUXHS-QUBJWBRDSA-O
XLogP-1.92
TPSA65.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 127034620
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CID 127034622

Frequently Asked Questions

What is the IUPAC name of (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol?
The IUPAC name of (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol (CID 159261891) is (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol is OC1C=CC([NH+]2CCCCC2)C(O)[C@H]1O.
What is the InChIKey of (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol?
The InChIKey is KWPQANTZOMUXHS-QUBJWBRDSA-O. The full InChI is InChI=1S/C11H19NO3/c13-9-5-4-8(10(14)11(9)15)12-6-2-1-3-7-12/h4-5,8-11,13-15H,1-3,6-7H2/p+1/t8?,9?,10?,11-/m0/s1.
What are the key properties of (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol?
(2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol has a molecular weight of 214.28 g/mol, XLogP of -1.92, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-piperidin-1-ium-1-ylcyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 159261891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).