2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile

C23H27NO7 — CID 57336134

IUPAC2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
SMILESCCc1ccc(Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c2C#N)cc1
InChIInChI=1S/C23H27NO7/c1-3-13-4-6-14(7-5-13)8-15-9-16(10-18(29-2)17(15)11-24)30-23-22(28)21(27)20(26)19(12-25)31-23/h4-7,9-10,19-23,25-28H,3,8,12H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyUIIVKFIPMIIYBH-XNBWIAOKSA-N
MW429.47 g/mol
LogP0.90
Rot. Bonds7

About 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile

2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile (PubChem CID 57336134) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
PubChem CID57336134
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
SMILESCCc1ccc(Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c2C#N)cc1
InChIInChI=1S/C23H27NO7/c1-3-13-4-6-14(7-5-13)8-15-9-16(10-18(29-2)17(15)11-24)30-23-22(28)21(27)20(26)19(12-25)31-23/h4-7,9-10,19-23,25-28H,3,8,12H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyUIIVKFIPMIIYBH-XNBWIAOKSA-N
XLogP0.90
TPSA132.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140547288
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-6-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10293636
2-[4-ethyl-2-(methylamino)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145396390
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile (CID 57336134) is 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile is CCc1ccc(Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c2C#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile?
The InChIKey is UIIVKFIPMIIYBH-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H27NO7/c1-3-13-4-6-14(7-5-13)8-15-9-16(10-18(29-2)17(15)11-24)30-23-22(28)21(27)20(26)19(12-25)31-23/h4-7,9-10,19-23,25-28H,3,8,12H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile?
2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile has a molecular weight of 429.47 g/mol, XLogP of 0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile is sourced from PubChem (CID 57336134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).