2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C22H25NO7 — CID 86656438

IUPAC2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C#N)cc1
InChIInChI=1S/C22H25NO7/c1-2-12-3-5-13(6-4-12)7-14-8-16(17(25)9-15(14)10-23)22(29)21(28)20(27)19(26)18(11-24)30-22/h3-6,8-9,18-21,24-29H,2,7,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyQBJNYUWIGRFOKG-QMCAAQAGSA-N
MW415.44 g/mol
LogP0.04
Rot. Bonds5

About 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 86656438) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID86656438
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C#N)cc1
InChIInChI=1S/C22H25NO7/c1-2-12-3-5-13(6-4-12)7-14-8-16(17(25)9-15(14)10-23)22(29)21(28)20(27)19(26)18(11-24)30-22/h3-6,8-9,18-21,24-29H,2,7,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyQBJNYUWIGRFOKG-QMCAAQAGSA-N
XLogP0.04
TPSA154.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-cyclopropylphenyl)methyl]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 69261958
2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739290
5-ethoxy-2-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739474
2-[(4-ethylphenyl)methyl]-5-[(3R)-oxolan-3-yl]oxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739374
5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 69260575
2-[(4-methylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140519178
5-cyclobutyloxy-2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 69261413
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591
2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 69260202
[4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
CID 143739383
[4-[[2-cyano-4-propan-2-yloxy-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
CID 143739323
2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 66965724

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 86656438) is 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is CCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is QBJNYUWIGRFOKG-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H25NO7/c1-2-12-3-5-13(6-4-12)7-14-8-16(17(25)9-15(14)10-23)22(29)21(28)20(27)19(26)18(11-24)30-22/h3-6,8-9,18-21,24-29H,2,7,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 415.44 g/mol, XLogP of 0.04, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 86656438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).