4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile

C23H27NO4 — CID 166735989

IUPAC4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
SMILESCCc1ccc(Cc2cc([C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)c(C)cc2C#N)cc1
InChIInChI=1S/C23H27NO4/c1-3-15-4-6-16(7-5-15)9-17-10-19(14(2)8-18(17)12-24)21-11-20(26)23(27)22(13-25)28-21/h4-8,10,20-23,25-27H,3,9,11,13H2,1-2H3/t20-,21-,22-,23+/m1/s1
InChIKeyLQQDFPKJLGRHHW-ODAXIHTASA-N
MW381.47 g/mol
LogP2.56
Rot. Bonds5

About 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile

4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile (PubChem CID 166735989) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
PubChem CID166735989
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
SMILESCCc1ccc(Cc2cc([C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)c(C)cc2C#N)cc1
InChIInChI=1S/C23H27NO4/c1-3-15-4-6-16(7-5-15)9-17-10-19(14(2)8-18(17)12-24)21-11-20(26)23(27)22(13-25)28-21/h4-8,10,20-23,25-27H,3,9,11,13H2,1-2H3/t20-,21-,22-,23+/m1/s1
InChIKeyLQQDFPKJLGRHHW-ODAXIHTASA-N
XLogP2.56
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile with MolForge

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Related Compounds

2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 155198759
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213
(3S)-6-[7-chloro-6-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410232
(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
CID 137410201
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
(2R,3S,5S)-2-(hydroxymethyl)-5-(2,4,5-trimethylphenyl)oxolan-3-ol
CID 102506290
4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate
CID 143667270
2-[[4-(2-methylcyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 154984573
6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol
CID 146250110
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
CID 143739357
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739302

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile?
The IUPAC name of 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile (CID 166735989) is 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile.
What is the SMILES notation for 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile?
The canonical SMILES for 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile is CCc1ccc(Cc2cc([C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)c(C)cc2C#N)cc1.
What is the InChIKey of 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile?
The InChIKey is LQQDFPKJLGRHHW-ODAXIHTASA-N. The full InChI is InChI=1S/C23H27NO4/c1-3-15-4-6-16(7-5-15)9-17-10-19(14(2)8-18(17)12-24)21-11-20(26)23(27)22(13-25)28-21/h4-8,10,20-23,25-27H,3,9,11,13H2,1-2H3/t20-,21-,22-,23+/m1/s1.
What are the key properties of 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile?
4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile has a molecular weight of 381.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile is sourced from PubChem (CID 166735989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).