(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol

C14H28N2O2 — CID 3071581

IUPAC(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol
SMILESCCN(CC)[C@@H]1C=C[C@@H](N(CC)CC)[C@H](O)[C@H]1O
InChIInChI=1S/C14H28N2O2/c1-5-15(6-2)11-9-10-12(14(18)13(11)17)16(7-3)8-4/h9-14,17-18H,5-8H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyOYKUYEYHGNPLLR-MQYQWHSLSA-N
MW256.39 g/mol
LogP0.70
Rot. Bonds6

About (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol

(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol (PubChem CID 3071581) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol
PubChem CID3071581
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol
SMILESCCN(CC)[C@@H]1C=C[C@@H](N(CC)CC)[C@H](O)[C@H]1O
InChIInChI=1S/C14H28N2O2/c1-5-15(6-2)11-9-10-12(14(18)13(11)17)16(7-3)8-4/h9-14,17-18H,5-8H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyOYKUYEYHGNPLLR-MQYQWHSLSA-N
XLogP0.70
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2S,6R)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 10682466
4-Cyclohexene-1,2-diol, 3,6-bis(diethylamino)-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-
CID 3071580
4-Cyclohexene-1,2-diol, 3,6-di-1-pyrrolidinyl-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-
CID 3071582
4-Cyclohexene-1,2-diol, 3,6-di-1-piperidinyl-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-
CID 3071584
6-(Dipropylamino)cyclohex-4-ene-1,2,3-triol
CID 44399495
(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 162998608
(2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 71973696
(1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol
CID 56969455
(1S,2S,3R,6R)-3,6-dipyrrolidin-1-ylcyclohex-4-ene-1,2-diol
CID 3071583
(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol
CID 3071585
(2S)-3-[[(1R)-cyclohex-2-en-1-yl]-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 97597275
(2S)-3-[[(1S)-cyclohex-2-en-1-yl]-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 97597276

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol?
The IUPAC name of (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol (CID 3071581) is (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol is CCN(CC)[C@@H]1C=C[C@@H](N(CC)CC)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol?
The InChIKey is OYKUYEYHGNPLLR-MQYQWHSLSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-15(6-2)11-9-10-12(14(18)13(11)17)16(7-3)8-4/h9-14,17-18H,5-8H2,1-4H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol?
(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol has a molecular weight of 256.39 g/mol, XLogP of 0.70, 6 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-bis(diethylamino)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 3071581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).