(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol

C21H24ClNO4 — CID 135757708

IUPAC(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol
SMILESC=C[C@@H]([C@H](O)CO)[C@H](O)CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1
InChIInChI=1S/C21H24ClNO4/c1-2-17(21(27)13-24)20(26)9-7-15(19-5-3-4-10-23-19)11-14-6-8-16(25)12-18(14)22/h2-6,8,10-12,17,20-21,24-27H,1,7,9,13H2/b15-11-/t17-,20-,21-/m1/s1
InChIKeyRUFZKHOZBZBEMC-CWUVYDJMSA-N
MW389.88 g/mol
LogP3.28
Rot. Bonds9

About (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol

(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol (PubChem CID 135757708) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol.

Molecular Properties

Compound Name(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol
PubChem CID135757708
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol
SMILESC=C[C@@H]([C@H](O)CO)[C@H](O)CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1
InChIInChI=1S/C21H24ClNO4/c1-2-17(21(27)13-24)20(26)9-7-15(19-5-3-4-10-23-19)11-14-6-8-16(25)12-18(14)22/h2-6,8,10-12,17,20-21,24-27H,1,7,9,13H2/b15-11-/t17-,20-,21-/m1/s1
InChIKeyRUFZKHOZBZBEMC-CWUVYDJMSA-N
XLogP3.28
TPSA93.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol?
The IUPAC name of (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol (CID 135757708) is (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol.
What is the SMILES notation for (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol?
The canonical SMILES for (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol is C=C[C@@H]([C@H](O)CO)[C@H](O)CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1.
What is the InChIKey of (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol?
The InChIKey is RUFZKHOZBZBEMC-CWUVYDJMSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-2-17(21(27)13-24)20(26)9-7-15(19-5-3-4-10-23-19)11-14-6-8-16(25)12-18(14)22/h2-6,8,10-12,17,20-21,24-27H,1,7,9,13H2/b15-11-/t17-,20-,21-/m1/s1.
What are the key properties of (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol?
(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol has a molecular weight of 389.88 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol is sourced from PubChem (CID 135757708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).