(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol

C22H35NO3 — CID 6449854

IUPAC(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol
SMILESCCCCC/C=C\C[C@@H](O)/C=C/c1cccc(C[C@@H](O)CCCCO)n1
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m1/s1
InChIKeyJNBOAUIJLDEICX-LJCAKPRGSA-N
MW361.53 g/mol
LogP4.05
Rot. Bonds14

About (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol

(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol (PubChem CID 6449854) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol.

Molecular Properties

Compound Name(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol
PubChem CID6449854
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol
SMILESCCCCC/C=C\C[C@@H](O)/C=C/c1cccc(C[C@@H](O)CCCCO)n1
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m1/s1
InChIKeyJNBOAUIJLDEICX-LJCAKPRGSA-N
XLogP4.05
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol?
The IUPAC name of (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol (CID 6449854) is (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol.
What is the SMILES notation for (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol?
The canonical SMILES for (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol is CCCCC/C=C\C[C@@H](O)/C=C/c1cccc(C[C@@H](O)CCCCO)n1.
What is the InChIKey of (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol?
The InChIKey is JNBOAUIJLDEICX-LJCAKPRGSA-N. The full InChI is InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m1/s1.
What are the key properties of (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol?
(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol has a molecular weight of 361.53 g/mol, XLogP of 4.05, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol is sourced from PubChem (CID 6449854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).