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

C24H27NO8 — CID 69260575

IUPAC5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1cc(OC2CCC2)c([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(O)cc1
InChIInChI=1S/C24H27NO8/c25-11-15-10-19(32-17-2-1-3-17)18(9-14(15)8-13-4-6-16(27)7-5-13)24(31)23(30)22(29)21(28)20(12-26)33-24/h4-7,9-10,17,20-23,26-31H,1-3,8,12H2/t20-,21-,22+,23-,24+/m1/s1
InChIKeyLDTALKDVRSFRAZ-SJSRKZJXSA-N
MW457.48 g/mol
LogP0.40
Rot. Bonds6

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

5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 69260575) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID69260575
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1cc(OC2CCC2)c([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(O)cc1
InChIInChI=1S/C24H27NO8/c25-11-15-10-19(32-17-2-1-3-17)18(9-14(15)8-13-4-6-16(27)7-5-13)24(31)23(30)22(29)21(28)20(12-26)33-24/h4-7,9-10,17,20-23,26-31H,1-3,8,12H2/t20-,21-,22+,23-,24+/m1/s1
InChIKeyLDTALKDVRSFRAZ-SJSRKZJXSA-N
XLogP0.40
TPSA163.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

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-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-ethoxy-2-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739474
[4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
CID 87757053
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-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 86656438
2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140547288
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
[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-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 91013258
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
CID 143739357
2-[(4-methylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140519178

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 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) is 5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is N#Cc1cc(OC2CCC2)c([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(O)cc1.
What is the InChIKey of 5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is LDTALKDVRSFRAZ-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H27NO8/c25-11-15-10-19(32-17-2-1-3-17)18(9-14(15)8-13-4-6-16(27)7-5-13)24(31)23(30)22(29)21(28)20(12-26)33-24/h4-7,9-10,17,20-23,26-31H,1-3,8,12H2/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of 5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 457.48 g/mol, XLogP of 0.40, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 69260575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).