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

C26H31NO8 — CID 143739374

IUPAC2-[(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
SMILESCCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3CCOC3)cc2C#N)cc1
InChIInChI=1S/C26H31NO8/c1-2-15-3-5-16(6-4-15)9-17-10-20(21(11-18(17)12-27)34-19-7-8-33-14-19)26(32)25(31)24(30)23(29)22(13-28)35-26/h3-6,10-11,19,22-25,28-32H,2,7-9,13-14H2,1H3/t19-,22-,23-,24+,25-,26-/m1/s1
InChIKeyDDOKIBDJMGIOBN-GPACXEQDSA-N
MW485.53 g/mol
LogP0.50
Rot. Bonds7

About 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

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 (PubChem CID 143739374) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID143739374
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name2-[(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
SMILESCCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3CCOC3)cc2C#N)cc1
InChIInChI=1S/C26H31NO8/c1-2-15-3-5-16(6-4-15)9-17-10-20(21(11-18(17)12-27)34-19-7-8-33-14-19)26(32)25(31)24(30)23(29)22(13-28)35-26/h3-6,10-11,19,22-25,28-32H,2,7-9,13-14H2,1H3/t19-,22-,23-,24+,25-,26-/m1/s1
InChIKeyDDOKIBDJMGIOBN-GPACXEQDSA-N
XLogP0.50
TPSA152.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3CCOC3)cc2C#N)cc1.
What is the InChIKey of 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?
The InChIKey is DDOKIBDJMGIOBN-GPACXEQDSA-N. The full InChI is InChI=1S/C26H31NO8/c1-2-15-3-5-16(6-4-15)9-17-10-20(21(11-18(17)12-27)34-19-7-8-33-14-19)26(32)25(31)24(30)23(29)22(13-28)35-26/h3-6,10-11,19,22-25,28-32H,2,7-9,13-14H2,1H3/t19-,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.53 g/mol, XLogP of 0.50, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143739374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).