(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol

C28H30O4 — CID 23918855

IUPAC(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)c1ccccc1)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C28H30O4/c1-3-25(28(31)21-13-16-24(32-2)17-14-21)27(30)18-15-22(20-9-5-4-6-10-20)19-23-11-7-8-12-26(23)29/h3-14,16-17,19,25,27-31H,1,15,18H2,2H3/b22-19-/t25-,27-,28-/m1/s1
InChIKeyPQZQGLZJGYRWJT-VXEYLNKESA-N
MW430.54 g/mol
LogP5.62
Rot. Bonds10

About (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol

(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol (PubChem CID 23918855) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol.

Molecular Properties

Compound Name(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol
PubChem CID23918855
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)c1ccccc1)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C28H30O4/c1-3-25(28(31)21-13-16-24(32-2)17-14-21)27(30)18-15-22(20-9-5-4-6-10-20)19-23-11-7-8-12-26(23)29/h3-14,16-17,19,25,27-31H,1,15,18H2,2H3/b22-19-/t25-,27-,28-/m1/s1
InChIKeyPQZQGLZJGYRWJT-VXEYLNKESA-N
XLogP5.62
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 23890819
(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
CID 135671111
(E,2S,3R,4R)-3-ethenyl-8-(2-hydroxyphenyl)-7-methyloct-7-ene-1,2,4-triol
CID 23834663
(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol
CID 23747634
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
(2R,3S,4R,7E)-3-ethenyl-7-[(2-hydroxyphenyl)methylidene]decane-2,4-diol
CID 23834664
(1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol
CID 23834665
(Z,3R,4R,5R)-4-ethenyl-9-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-phenylnon-8-ene-3,5-diol
CID 23918860
2-ethenyl-1,3-diphenylpropane-1,3-diol
CID 11821143
1-methoxy-4-[(1R)-1-phenylprop-2-enyl]benzene
CID 102287060
(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
CID 101336331
(E,1S,2S)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,2-diol
CID 10517184

Frequently Asked Questions

What is the IUPAC name of (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol?
The IUPAC name of (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol (CID 23918855) is (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol.
What is the SMILES notation for (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol?
The canonical SMILES for (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)c1ccccc1)[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol?
The InChIKey is PQZQGLZJGYRWJT-VXEYLNKESA-N. The full InChI is InChI=1S/C28H30O4/c1-3-25(28(31)21-13-16-24(32-2)17-14-21)27(30)18-15-22(20-9-5-4-6-10-20)19-23-11-7-8-12-26(23)29/h3-14,16-17,19,25,27-31H,1,15,18H2,2H3/b22-19-/t25-,27-,28-/m1/s1.
What are the key properties of (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol?
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol has a molecular weight of 430.54 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol is sourced from PubChem (CID 23918855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).