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

C16H30Cl2N2O2 — CID 3071584

IUPAC(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride
SMILESCl.Cl.O[C@@H]1[C@@H](O)[C@H](N2CCCCC2)C=C[C@H]1N1CCCCC1
InChIInChI=1S/C16H28N2O2.2ClH/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;2*1H/t13-,14-,15+,16+;;/m1../s1
InChIKeyOVMCATMUVQXWLT-VGQSLNHCSA-N
MW353.33 g/mol
LogP1.83
Rot. Bonds2

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

(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride (PubChem CID 3071584) has the molecular formula C16H30Cl2N2O2 and a molecular weight of 353.33 g/mol. Its IUPAC name is (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride
PubChem CID3071584
Molecular FormulaC16H30Cl2N2O2
Molecular Weight353.33 g/mol
Exact Mass352.17
IUPAC Name(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride
SMILESCl.Cl.O[C@@H]1[C@@H](O)[C@H](N2CCCCC2)C=C[C@H]1N1CCCCC1
InChIInChI=1S/C16H28N2O2.2ClH/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;2*1H/t13-,14-,15+,16+;;/m1../s1
InChIKeyOVMCATMUVQXWLT-VGQSLNHCSA-N
XLogP1.83
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.83
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;dihydrochloride?
The IUPAC name of (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride (CID 3071584) is (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride.
What is the SMILES notation for (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride?
The canonical SMILES for (1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is OVMCATMUVQXWLT-VGQSLNHCSA-N. The full InChI is InChI=1S/C16H28N2O2.2ClH/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;2*1H/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;dihydrochloride?
(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol;dihydrochloride has a molecular weight of 353.33 g/mol, XLogP of 1.83, 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;dihydrochloride is sourced from PubChem (CID 3071584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).