(2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol

C17H29NO2 — CID 162915606

IUPAC(2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol
SMILESCC/C=C/C[C@@H](O)/C=C/C=C/[C@H]1CC[C@@H](O)[C@@H](C)N1C
InChIInChI=1S/C17H29NO2/c1-4-5-6-10-16(19)11-8-7-9-15-12-13-17(20)14(2)18(15)3/h5-9,11,14-17,19-20H,4,10,12-13H2,1-3H3/b6-5+,9-7+,11-8+/t14-,15+,16-,17-/m1/s1
InChIKeySSXVPIUBXLMMTO-WBUJTVECSA-N
MW279.42 g/mol
LogP2.66
Rot. Bonds6

About (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol

(2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol (PubChem CID 162915606) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol.

Molecular Properties

Compound Name(2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol
PubChem CID162915606
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol
SMILESCC/C=C/C[C@@H](O)/C=C/C=C/[C@H]1CC[C@@H](O)[C@@H](C)N1C
InChIInChI=1S/C17H29NO2/c1-4-5-6-10-16(19)11-8-7-9-15-12-13-17(20)14(2)18(15)3/h5-9,11,14-17,19-20H,4,10,12-13H2,1-3H3/b6-5+,9-7+,11-8+/t14-,15+,16-,17-/m1/s1
InChIKeySSXVPIUBXLMMTO-WBUJTVECSA-N
XLogP2.66
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol?
The IUPAC name of (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol (CID 162915606) is (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol.
What is the SMILES notation for (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol?
The canonical SMILES for (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol is CC/C=C/C[C@@H](O)/C=C/C=C/[C@H]1CC[C@@H](O)[C@@H](C)N1C.
What is the InChIKey of (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol?
The InChIKey is SSXVPIUBXLMMTO-WBUJTVECSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-5-6-10-16(19)11-8-7-9-15-12-13-17(20)14(2)18(15)3/h5-9,11,14-17,19-20H,4,10,12-13H2,1-3H3/b6-5+,9-7+,11-8+/t14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol?
(2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol has a molecular weight of 279.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol is sourced from PubChem (CID 162915606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).