2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C25H29NO5 — CID 143526179

IUPAC2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2CCCC2)cc1
InChIInChI=1S/C25H29NO5/c26-13-19-10-9-18(25-24(30)23(29)22(28)21(14-27)31-25)12-20(19)11-15-5-7-17(8-6-15)16-3-1-2-4-16/h5-10,12,16,21-25,27-30H,1-4,11,14H2/t21?,22-,23+,24-,25+/m1/s1
InChIKeyAVKPFAWXYOLSDV-HRSYOHRGSA-N
MW423.51 g/mol
LogP2.32
Rot. Bonds5

About 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 143526179) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID143526179
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2CCCC2)cc1
InChIInChI=1S/C25H29NO5/c26-13-19-10-9-18(25-24(30)23(29)22(28)21(14-27)31-25)12-20(19)11-15-5-7-17(8-6-15)16-3-1-2-4-16/h5-10,12,16,21-25,27-30H,1-4,11,14H2/t21?,22-,23+,24-,25+/m1/s1
InChIKeyAVKPFAWXYOLSDV-HRSYOHRGSA-N
XLogP2.32
TPSA113.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862817
2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228
2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636
2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid
CID 172873845
2-[[4-(2-methylcyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 154984573
2-[[4-(1-hydroxycyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862894
2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24867204
2-[[4-(2-hydroxy-2-methylpropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771687
2-[(4-ethynylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;methane;oxolane
CID 143401080
2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862899
2-[[4-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 59267199
2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 155198759

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 143526179) is 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is N#Cc1ccc([C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2CCCC2)cc1.
What is the InChIKey of 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is AVKPFAWXYOLSDV-HRSYOHRGSA-N. The full InChI is InChI=1S/C25H29NO5/c26-13-19-10-9-18(25-24(30)23(29)22(28)21(14-27)31-25)12-20(19)11-15-5-7-17(8-6-15)16-3-1-2-4-16/h5-10,12,16,21-25,27-30H,1-4,11,14H2/t21?,22-,23+,24-,25+/m1/s1.
What are the key properties of 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 423.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 143526179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).