(1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol

C22H28O3S — CID 23834665

IUPAC(1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)CCC)[C@H](O)c1cccs1
InChIInChI=1S/C22H28O3S/c1-3-8-16(15-17-9-5-6-10-19(17)23)12-13-20(24)18(4-2)22(25)21-11-7-14-26-21/h4-7,9-11,14-15,18,20,22-25H,2-3,8,12-13H2,1H3/b16-15+/t18-,20-,22+/m1/s1
InChIKeyRGYMJFDIWGRJHN-POXXHTGOSA-N
MW372.53 g/mol
LogP5.31
Rot. Bonds10

About (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol

(1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol (PubChem CID 23834665) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol
PubChem CID23834665
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name(1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)CCC)[C@H](O)c1cccs1
InChIInChI=1S/C22H28O3S/c1-3-8-16(15-17-9-5-6-10-19(17)23)12-13-20(24)18(4-2)22(25)21-11-7-14-26-21/h4-7,9-11,14-15,18,20,22-25H,2-3,8,12-13H2,1H3/b16-15+/t18-,20-,22+/m1/s1
InChIKeyRGYMJFDIWGRJHN-POXXHTGOSA-N
XLogP5.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
(2R,3S,4R,7E)-3-ethenyl-7-[(2-hydroxyphenyl)methylidene]decane-2,4-diol
CID 23834664
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 135671112
ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate
CID 23890818
(E,2S,3R,4R)-3-ethenyl-8-(2-hydroxyphenyl)-7-methyloct-7-ene-1,2,4-triol
CID 23834663
(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 135744992
(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol
CID 23946800
(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-methyl-1-thiophen-2-ylbut-3-en-1-ol
CID 11651207
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-propan-2-yl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918313
2-ethyl-1-thiophen-2-ylhexan-1-ol
CID 61087313
3-ethyl-1-thiophen-2-ylpentane-1,2-diol
CID 103459851

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol?
The IUPAC name of (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol (CID 23834665) is (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol.
What is the SMILES notation for (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol?
The canonical SMILES for (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)CCC)[C@H](O)c1cccs1.
What is the InChIKey of (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol?
The InChIKey is RGYMJFDIWGRJHN-POXXHTGOSA-N. The full InChI is InChI=1S/C22H28O3S/c1-3-8-16(15-17-9-5-6-10-19(17)23)12-13-20(24)18(4-2)22(25)21-11-7-14-26-21/h4-7,9-11,14-15,18,20,22-25H,2-3,8,12-13H2,1H3/b16-15+/t18-,20-,22+/m1/s1.
What are the key properties of (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol?
(1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol has a molecular weight of 372.53 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol is sourced from PubChem (CID 23834665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).