(Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol

C23H29NO3 — CID 135760165

IUPAC(Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1)[C@@H](C)O
InChIInChI=1S/C23H29NO3/c1-5-20(17(4)25)22(26)10-9-19(21-8-6-7-11-24-21)14-18-12-15(2)23(27)16(3)13-18/h5-8,11-14,17,20,22,25-27H,1,9-10H2,2-4H3/b19-14-/t17-,20+,22-/m1/s1
InChIKeyROYQOLWYPPNLEG-XMVCOJITSA-N
MW367.49 g/mol
LogP4.27
Rot. Bonds8

About (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol

(Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol (PubChem CID 135760165) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol.

Molecular Properties

Compound Name(Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol
PubChem CID135760165
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1)[C@@H](C)O
InChIInChI=1S/C23H29NO3/c1-5-20(17(4)25)22(26)10-9-19(21-8-6-7-11-24-21)14-18-12-15(2)23(27)16(3)13-18/h5-8,11-14,17,20,22,25-27H,1,9-10H2,2-4H3/b19-14-/t17-,20+,22-/m1/s1
InChIKeyROYQOLWYPPNLEG-XMVCOJITSA-N
XLogP4.27
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
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 (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol?
The IUPAC name of (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol (CID 135760165) is (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol.
What is the SMILES notation for (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol?
The canonical SMILES for (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol is C=C[C@H]([C@H](O)CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1)[C@@H](C)O.
What is the InChIKey of (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol?
The InChIKey is ROYQOLWYPPNLEG-XMVCOJITSA-N. The full InChI is InChI=1S/C23H29NO3/c1-5-20(17(4)25)22(26)10-9-19(21-8-6-7-11-24-21)14-18-12-15(2)23(27)16(3)13-18/h5-8,11-14,17,20,22,25-27H,1,9-10H2,2-4H3/b19-14-/t17-,20+,22-/m1/s1.
What are the key properties of (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol?
(Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol has a molecular weight of 367.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol is sourced from PubChem (CID 135760165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).