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

C26H31NO7 — CID 140547288

IUPAC2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC3CCC3)c2C#N)cc1
InChIInChI=1S/C26H31NO7/c1-2-15-6-8-16(9-7-15)10-17-11-18(12-21(20(17)13-27)33-19-4-3-5-19)26(32)25(31)24(30)23(29)22(14-28)34-26/h6-9,11-12,19,22-25,28-32H,2-5,10,14H2,1H3/t22-,23-,24+,25-,26-/m1/s1
InChIKeyHRBUZVORVYUDMM-WSGIOKLISA-N
MW469.53 g/mol
LogP1.26
Rot. Bonds7

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

2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 140547288) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID140547288
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC3CCC3)c2C#N)cc1
InChIInChI=1S/C26H31NO7/c1-2-15-6-8-16(9-7-15)10-17-11-18(12-21(20(17)13-27)33-19-4-3-5-19)26(32)25(31)24(30)23(29)22(14-28)34-26/h6-9,11-12,19,22-25,28-32H,2-5,10,14H2,1H3/t22-,23-,24+,25-,26-/m1/s1
InChIKeyHRBUZVORVYUDMM-WSGIOKLISA-N
XLogP1.26
TPSA143.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 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) is 2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is CCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC3CCC3)c2C#N)cc1.
What is the InChIKey of 2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is HRBUZVORVYUDMM-WSGIOKLISA-N. The full InChI is InChI=1S/C26H31NO7/c1-2-15-6-8-16(9-7-15)10-17-11-18(12-21(20(17)13-27)33-19-4-3-5-19)26(32)25(31)24(30)23(29)22(14-28)34-26/h6-9,11-12,19,22-25,28-32H,2-5,10,14H2,1H3/t22-,23-,24+,25-,26-/m1/s1.
What are the key properties of 2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 469.53 g/mol, XLogP of 1.26, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 140547288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).