(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol

C25H26O3S — CID 23890819

IUPAC(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)c1ccccc1)[C@H](O)c1cccs1
InChIInChI=1S/C25H26O3S/c1-2-21(25(28)24-13-8-16-29-24)23(27)15-14-19(18-9-4-3-5-10-18)17-20-11-6-7-12-22(20)26/h2-13,16-17,21,23,25-28H,1,14-15H2/b19-17-/t21-,23-,25+/m1/s1
InChIKeyKDBTYWRRLZFHQX-KYLKALFVSA-N
MW406.55 g/mol
LogP5.67
Rot. Bonds9

About (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol

(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol (PubChem CID 23890819) has the molecular formula C25H26O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol.

Molecular Properties

Compound Name(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol
PubChem CID23890819
Molecular FormulaC25H26O3S
Molecular Weight406.55 g/mol
Exact Mass406.16
IUPAC Name(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)c1ccccc1)[C@H](O)c1cccs1
InChIInChI=1S/C25H26O3S/c1-2-21(25(28)24-13-8-16-29-24)23(27)15-14-19(18-9-4-3-5-10-18)17-20-11-6-7-12-22(20)26/h2-13,16-17,21,23,25-28H,1,14-15H2/b19-17-/t21-,23-,25+/m1/s1
InChIKeyKDBTYWRRLZFHQX-KYLKALFVSA-N
XLogP5.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol?
The IUPAC name of (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol (CID 23890819) is (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol.
What is the SMILES notation for (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol?
The canonical SMILES for (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)c1ccccc1)[C@H](O)c1cccs1.
What is the InChIKey of (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol?
The InChIKey is KDBTYWRRLZFHQX-KYLKALFVSA-N. The full InChI is InChI=1S/C25H26O3S/c1-2-21(25(28)24-13-8-16-29-24)23(27)15-14-19(18-9-4-3-5-10-18)17-20-11-6-7-12-22(20)26/h2-13,16-17,21,23,25-28H,1,14-15H2/b19-17-/t21-,23-,25+/m1/s1.
What are the key properties of (Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol?
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol has a molecular weight of 406.55 g/mol, XLogP of 5.67, 9 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)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol is sourced from PubChem (CID 23890819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).