4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile

C24H27NO5 — CID 143526204

IUPAC4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C24H27NO5/c25-13-18-4-3-17(24-12-20(27)11-23(14-26)30-24)10-19(18)9-16-1-5-21(6-2-16)29-22-7-8-28-15-22/h1-6,10,20,22-24,26-27H,7-9,11-12,14-15H2
InChIKeyPKPLYUNZKAGYGC-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.89
Rot. Bonds6

About 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile

4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile (PubChem CID 143526204) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
PubChem CID143526204
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C24H27NO5/c25-13-18-4-3-17(24-12-20(27)11-23(14-26)30-24)10-19(18)9-16-1-5-21(6-2-16)29-22-7-8-28-15-22/h1-6,10,20,22-24,26-27H,7-9,11-12,14-15H2
InChIKeyPKPLYUNZKAGYGC-UHFFFAOYSA-N
XLogP2.89
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
CID 143726224
[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-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
CID 163761528
(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126546570
(2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one
CID 118973956
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
CID 143739357
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530
2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile (CID 143526204) is 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile is N#Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OC2CCOC2)cc1.
What is the InChIKey of 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile?
The InChIKey is PKPLYUNZKAGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c25-13-18-4-3-17(24-12-20(27)11-23(14-26)30-24)10-19(18)9-16-1-5-21(6-2-16)29-22-7-8-28-15-22/h1-6,10,20,22-24,26-27H,7-9,11-12,14-15H2.
What are the key properties of 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile?
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile has a molecular weight of 409.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile is sourced from PubChem (CID 143526204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).