(Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol

C24H25NO4 — CID 23974844

IUPAC(Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1cccc(O)c1)c1ccccn1)[C@H](O)c1ccco1
InChIInChI=1S/C24H25NO4/c1-2-20(24(28)23-10-6-14-29-23)22(27)12-11-18(21-9-3-4-13-25-21)15-17-7-5-8-19(26)16-17/h2-10,13-16,20,22,24,26-28H,1,11-12H2/b18-15-/t20-,22-,24+/m1/s1
InChIKeyNLMPSTWSNFRVPE-GKWGFHCHSA-N
MW391.47 g/mol
LogP4.60
Rot. Bonds9

About (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol

(Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol (PubChem CID 23974844) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol.

Molecular Properties

Compound Name(Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
PubChem CID23974844
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1cccc(O)c1)c1ccccn1)[C@H](O)c1ccco1
InChIInChI=1S/C24H25NO4/c1-2-20(24(28)23-10-6-14-29-23)22(27)12-11-18(21-9-3-4-13-25-21)15-17-7-5-8-19(26)16-17/h2-10,13-16,20,22,24,26-28H,1,11-12H2/b18-15-/t20-,22-,24+/m1/s1
InChIKeyNLMPSTWSNFRVPE-GKWGFHCHSA-N
XLogP4.60
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.60
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,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol?
The IUPAC name of (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol (CID 23974844) is (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol.
What is the SMILES notation for (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol?
The canonical SMILES for (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1cccc(O)c1)c1ccccn1)[C@H](O)c1ccco1.
What is the InChIKey of (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol?
The InChIKey is NLMPSTWSNFRVPE-GKWGFHCHSA-N. The full InChI is InChI=1S/C24H25NO4/c1-2-20(24(28)23-10-6-14-29-23)22(27)12-11-18(21-9-3-4-13-25-21)15-17-7-5-8-19(26)16-17/h2-10,13-16,20,22,24,26-28H,1,11-12H2/b18-15-/t20-,22-,24+/m1/s1.
What are the key properties of (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol?
(Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol has a molecular weight of 391.47 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol is sourced from PubChem (CID 23974844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).