2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile

C23H25NO8 — CID 126503441

IUPAC2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile
SMILESCOc1cc(/C=C/c2ccccc2C#N)c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C23H25NO8/c1-29-16-9-14(8-7-13-5-3-4-6-15(13)11-24)22(17(10-16)30-2)32-23-21(28)20(27)19(26)18(12-25)31-23/h3-10,18-21,23,25-28H,12H2,1-2H3/b8-7+/t18-,19-,20+,21-,23?/m1/s1
InChIKeyMOPDXKRIKNYPIM-YTQPJFAXSA-N
MW443.45 g/mol
LogP0.92
Rot. Bonds7

About 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile

2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile (PubChem CID 126503441) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile
PubChem CID126503441
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile
SMILESCOc1cc(/C=C/c2ccccc2C#N)c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C23H25NO8/c1-29-16-9-14(8-7-13-5-3-4-6-15(13)11-24)22(17(10-16)30-2)32-23-21(28)20(27)19(26)18(12-25)31-23/h3-10,18-21,23,25-28H,12H2,1-2H3/b8-7+/t18-,19-,20+,21-,23?/m1/s1
InChIKeyMOPDXKRIKNYPIM-YTQPJFAXSA-N
XLogP0.92
TPSA141.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503465
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile
CID 126545234
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol
CID 69248049
(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871467
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
CID 147428342
(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503424
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile?
The IUPAC name of 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) is 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile?
The canonical SMILES for 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile is COc1cc(/C=C/c2ccccc2C#N)c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile?
The InChIKey is MOPDXKRIKNYPIM-YTQPJFAXSA-N. The full InChI is InChI=1S/C23H25NO8/c1-29-16-9-14(8-7-13-5-3-4-6-15(13)11-24)22(17(10-16)30-2)32-23-21(28)20(27)19(26)18(12-25)31-23/h3-10,18-21,23,25-28H,12H2,1-2H3/b8-7+/t18-,19-,20+,21-,23?/m1/s1.
What are the key properties of 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile?
2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile has a molecular weight of 443.45 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile is sourced from PubChem (CID 126503441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).