(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride

C14H26Cl2N2O2 — CID 3071582

IUPAC(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride
SMILESCl.Cl.O[C@@H]1[C@@H](O)[C@H](N2CCCC2)C=C[C@H]1N1CCCC1
InChIInChI=1S/C14H24N2O2.2ClH/c17-13-11(15-7-1-2-8-15)5-6-12(14(13)18)16-9-3-4-10-16;;/h5-6,11-14,17-18H,1-4,7-10H2;2*1H/t11-,12-,13+,14+;;/m1../s1
InChIKeyHBFLZFAXXNQMOI-PYOUUUKNSA-N
MW325.28 g/mol
LogP1.05
Rot. Bonds2

About (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride

(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride (PubChem CID 3071582) has the molecular formula C14H26Cl2N2O2 and a molecular weight of 325.28 g/mol. Its IUPAC name is (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride
PubChem CID3071582
Molecular FormulaC14H26Cl2N2O2
Molecular Weight325.28 g/mol
Exact Mass324.14
IUPAC Name(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride
SMILESCl.Cl.O[C@@H]1[C@@H](O)[C@H](N2CCCC2)C=C[C@H]1N1CCCC1
InChIInChI=1S/C14H24N2O2.2ClH/c17-13-11(15-7-1-2-8-15)5-6-12(14(13)18)16-9-3-4-10-16;;/h5-6,11-14,17-18H,1-4,7-10H2;2*1H/t11-,12-,13+,14+;;/m1../s1
InChIKeyHBFLZFAXXNQMOI-PYOUUUKNSA-N
XLogP1.05
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride with MolForge

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Related Compounds

4-Cyclohexene-1,2-diol, 3,6-bis(diethylamino)-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-
CID 3071580
(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol
CID 3071581
(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol
CID 3071583
(1S,2S,8aS)-1,2,3,5,6,8a-hexahydroindolizine-1,2-diol
CID 11321077
(1S,2S,8AS)-1,2,3,5,8,8a-hexahydroindolizine-1,2-diol
CID 11073649
(1S,2R,8aR)-1,2,3,5,6,8a-hexahydroindolizine-1,2-diol
CID 11298089
(1S,2S,8aR)-1,2,3,5,8,8a-hexahydroindolizine-1,2-diol
CID 11804994
3,6-Bis(diethylamino)cyclohex-4-ene-1,2-diol
CID 13780758
(1S,2R,8aS)-1,2,3,5,8,8a-hexahydroindolizine-1,2-diol
CID 24755876
3,6-Bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride
CID 71341773
1,2,3,5,8,8a-Hexahydroindolizine-1,2-diol
CID 71437967
[(1R,4R,5S,6S)-5,6-dihydroxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
CID 101610518

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride?
The IUPAC name of (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride (CID 3071582) is (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride.
What is the SMILES notation for (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride?
The canonical SMILES for (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride is Cl.Cl.O[C@@H]1[C@@H](O)[C@H](N2CCCC2)C=C[C@H]1N1CCCC1.
What is the InChIKey of (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride?
The InChIKey is HBFLZFAXXNQMOI-PYOUUUKNSA-N. The full InChI is InChI=1S/C14H24N2O2.2ClH/c17-13-11(15-7-1-2-8-15)5-6-12(14(13)18)16-9-3-4-10-16;;/h5-6,11-14,17-18H,1-4,7-10H2;2*1H/t11-,12-,13+,14+;;/m1../s1.
What are the key properties of (1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride?
(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride has a molecular weight of 325.28 g/mol, XLogP of 1.05, 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-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol;dihydrochloride is sourced from PubChem (CID 3071582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).