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

C27H31NO7 — CID 69261413

IUPAC5-cyclobutyloxy-2-[(4-cyclopropylphenyl)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(C2CC2)cc1
InChIInChI=1S/C27H31NO7/c28-13-19-12-22(34-20-2-1-3-20)21(27(33)26(32)25(31)24(30)23(14-29)35-27)11-18(19)10-15-4-6-16(7-5-15)17-8-9-17/h4-7,11-12,17,20,23-26,29-33H,1-3,8-10,14H2/t23-,24-,25+,26-,27+/m1/s1
InChIKeyJOFTWHUFKWVWTH-SEFGFODJSA-N
MW481.55 g/mol
LogP1.58
Rot. Bonds7

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

5-cyclobutyloxy-2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 69261413) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-cyclobutyloxy-2-[(4-cyclopropylphenyl)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-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID69261413
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name5-cyclobutyloxy-2-[(4-cyclopropylphenyl)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(C2CC2)cc1
InChIInChI=1S/C27H31NO7/c28-13-19-12-22(34-20-2-1-3-20)21(27(33)26(32)25(31)24(30)23(14-29)35-27)11-18(19)10-15-4-6-16(7-5-15)17-8-9-17/h4-7,11-12,17,20,23-26,29-33H,1-3,8-10,14H2/t23-,24-,25+,26-,27+/m1/s1
InChIKeyJOFTWHUFKWVWTH-SEFGFODJSA-N
XLogP1.58
TPSA143.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[(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-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
2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862817
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-cyclopropylphenyl)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-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 69261413) is 5-cyclobutyloxy-2-[(4-cyclopropylphenyl)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-cyclopropylphenyl)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-cyclopropylphenyl)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(C2CC2)cc1.
What is the InChIKey of 5-cyclobutyloxy-2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is JOFTWHUFKWVWTH-SEFGFODJSA-N. The full InChI is InChI=1S/C27H31NO7/c28-13-19-12-22(34-20-2-1-3-20)21(27(33)26(32)25(31)24(30)23(14-29)35-27)11-18(19)10-15-4-6-16(7-5-15)17-8-9-17/h4-7,11-12,17,20,23-26,29-33H,1-3,8-10,14H2/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of 5-cyclobutyloxy-2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
5-cyclobutyloxy-2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 481.55 g/mol, XLogP of 1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 69261413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).