(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol

C16H28N2O2 — CID 3071585

IUPAC(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol
SMILESO[C@@H]1[C@@H](O)[C@H](N2CCCCC2)C=C[C@H]1N1CCCCC1
InChIInChI=1S/C16H28N2O2/c19-15-13(17-9-3-1-4-10-17)7-8-14(16(15)20)18-11-5-2-6-12-18/h7-8,13-16,19-20H,1-6,9-12H2/t13-,14-,15+,16+/m1/s1
InChIKeyXMUUTRXXWISVME-WCVJEAGWSA-N
MW280.41 g/mol
LogP0.99
Rot. Bonds2

About (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol

(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol (PubChem CID 3071585) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol
PubChem CID3071585
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol
SMILESO[C@@H]1[C@@H](O)[C@H](N2CCCCC2)C=C[C@H]1N1CCCCC1
InChIInChI=1S/C16H28N2O2/c19-15-13(17-9-3-1-4-10-17)7-8-14(16(15)20)18-11-5-2-6-12-18/h7-8,13-16,19-20H,1-6,9-12H2/t13-,14-,15+,16+/m1/s1
InChIKeyXMUUTRXXWISVME-WCVJEAGWSA-N
XLogP0.99
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol?
The IUPAC name of (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol (CID 3071585) is (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol is O[C@@H]1[C@@H](O)[C@H](N2CCCCC2)C=C[C@H]1N1CCCCC1.
What is the InChIKey of (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol?
The InChIKey is XMUUTRXXWISVME-WCVJEAGWSA-N. The full InChI is InChI=1S/C16H28N2O2/c19-15-13(17-9-3-1-4-10-17)7-8-14(16(15)20)18-11-5-2-6-12-18/h7-8,13-16,19-20H,1-6,9-12H2/t13-,14-,15+,16+/m1/s1.
What are the key properties of (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol?
(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol has a molecular weight of 280.41 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 3071585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).