(Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol

C20H25NO4 — CID 23728282

IUPAC(Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(CO)o1)c1ccccn1)[C@@H](C)O
InChIInChI=1S/C20H25NO4/c1-3-18(14(2)23)20(24)10-7-15(19-6-4-5-11-21-19)12-16-8-9-17(13-22)25-16/h3-6,8-9,11-12,14,18,20,22-24H,1,7,10,13H2,2H3/b15-12-/t14-,18+,20-/m1/s1
InChIKeyLRIFXCWBGYFSON-SQTBGJSESA-N
MW343.42 g/mol
LogP3.03
Rot. Bonds9

About (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol

(Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol (PubChem CID 23728282) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol.

Molecular Properties

Compound Name(Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol
PubChem CID23728282
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(CO)o1)c1ccccn1)[C@@H](C)O
InChIInChI=1S/C20H25NO4/c1-3-18(14(2)23)20(24)10-7-15(19-6-4-5-11-21-19)12-16-8-9-17(13-22)25-16/h3-6,8-9,11-12,14,18,20,22-24H,1,7,10,13H2,2H3/b15-12-/t14-,18+,20-/m1/s1
InChIKeyLRIFXCWBGYFSON-SQTBGJSESA-N
XLogP3.03
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
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,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol?
The IUPAC name of (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol (CID 23728282) is (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol.
What is the SMILES notation for (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol?
The canonical SMILES for (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccc(CO)o1)c1ccccn1)[C@@H](C)O.
What is the InChIKey of (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol?
The InChIKey is LRIFXCWBGYFSON-SQTBGJSESA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-18(14(2)23)20(24)10-7-15(19-6-4-5-11-21-19)12-16-8-9-17(13-22)25-16/h3-6,8-9,11-12,14,18,20,22-24H,1,7,10,13H2,2H3/b15-12-/t14-,18+,20-/m1/s1.
What are the key properties of (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol?
(Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol has a molecular weight of 343.42 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3S,4R)-3-ethenyl-8-[5-(hydroxymethyl)furan-2-yl]-7-pyridin-2-yloct-7-ene-2,4-diol is sourced from PubChem (CID 23728282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).