4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile

C23H27NO4 — CID 143726224

IUPAC4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1Cc1ccc(CCCO)cc1
InChIInChI=1S/C23H27NO4/c24-14-19-8-7-18(23-13-21(27)12-22(15-26)28-23)11-20(19)10-17-5-3-16(4-6-17)2-1-9-25/h3-8,11,21-23,25-27H,1-2,9-10,12-13,15H2/t21-,22-,23+/m0/s1
InChIKeySZVHNRFWWWCRAM-RJGXRXQPSA-N
MW381.47 g/mol
LogP2.65
Rot. Bonds7

About 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile

4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile (PubChem CID 143726224) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
PubChem CID143726224
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1Cc1ccc(CCCO)cc1
InChIInChI=1S/C23H27NO4/c24-14-19-8-7-18(23-13-21(27)12-22(15-26)28-23)11-20(19)10-17-5-3-16(4-6-17)2-1-9-25/h3-8,11,21-23,25-27H,1-2,9-10,12-13,15H2/t21-,22-,23+/m0/s1
InChIKeySZVHNRFWWWCRAM-RJGXRXQPSA-N
XLogP2.65
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile with MolForge

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Related Compounds

4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
CID 143526204
[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate
CID 143526195
2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 126554005
2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 155198759
2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 77424379
butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726294
(2R,4R,6S)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726154
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
CID 143739357
(2R,4R,6S)-2-[4-cyclopropyl-3-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143726330
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile (CID 143726224) is 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile is N#Cc1ccc([C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1Cc1ccc(CCCO)cc1.
What is the InChIKey of 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile?
The InChIKey is SZVHNRFWWWCRAM-RJGXRXQPSA-N. The full InChI is InChI=1S/C23H27NO4/c24-14-19-8-7-18(23-13-21(27)12-22(15-26)28-23)11-20(19)10-17-5-3-16(4-6-17)2-1-9-25/h3-8,11,21-23,25-27H,1-2,9-10,12-13,15H2/t21-,22-,23+/m0/s1.
What are the key properties of 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile?
4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile has a molecular weight of 381.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 143726224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).