4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile

C23H25NO7 — CID 126545234

IUPAC4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile
SMILESCOc1cc(/C=C/c2ccc(C#N)cc2)c(O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C23H25NO7/c1-28-17-9-16(8-7-14-3-5-15(12-24)6-4-14)22(20(11-17)29-2)31-23-21(27)19(26)10-18(13-25)30-23/h3-9,11,18-19,21,23,25-27H,10,13H2,1-2H3/b8-7+/t18-,19-,21+,23-/m0/s1
InChIKeyUPPSXMCALFXKMD-CJIYRYKJSA-N
MW427.45 g/mol
LogP1.95
Rot. Bonds7

About 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile

4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile (PubChem CID 126545234) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile
PubChem CID126545234
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile
SMILESCOc1cc(/C=C/c2ccc(C#N)cc2)c(O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C23H25NO7/c1-28-17-9-16(8-7-14-3-5-15(12-24)6-4-14)22(20(11-17)29-2)31-23-21(27)19(26)10-18(13-25)30-23/h3-9,11,18-19,21,23,25-27H,10,13H2,1-2H3/b8-7+/t18-,19-,21+,23-/m0/s1
InChIKeyUPPSXMCALFXKMD-CJIYRYKJSA-N
XLogP1.95
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile
CID 126503441
(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503465
4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 139175976
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate
CID 145233829
6-(hydroxymethyl)-2-naphthalen-2-yloxyoxane-3,4-diol
CID 2835137
(2S,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180
(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
CID 68986264
(2R,3R,4S,5S,6R)-2-[4-[2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162878012
4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile
CID 123538014
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23271974
(3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 153157901

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile (CID 126545234) is 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile is COc1cc(/C=C/c2ccc(C#N)cc2)c(O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile?
The InChIKey is UPPSXMCALFXKMD-CJIYRYKJSA-N. The full InChI is InChI=1S/C23H25NO7/c1-28-17-9-16(8-7-14-3-5-15(12-24)6-4-14)22(20(11-17)29-2)31-23-21(27)19(26)10-18(13-25)30-23/h3-9,11,18-19,21,23,25-27H,10,13H2,1-2H3/b8-7+/t18-,19-,21+,23-/m0/s1.
What are the key properties of 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile?
4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile has a molecular weight of 427.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile is sourced from PubChem (CID 126545234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).