2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile

C26H33NO7 — CID 69260202

IUPAC2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC(C)C)cc2C#N)cc1
InChIInChI=1S/C26H33NO7/c1-5-16-6-8-17(9-7-16)10-18-11-20(21(33-15(2)3)12-19(18)13-27)26(32-4)25(31)24(30)23(29)22(14-28)34-26/h6-9,11-12,15,22-25,28-31H,5,10,14H2,1-4H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyZYRIYYASFJKHLA-RTJMFUJLSA-N
MW471.55 g/mol
LogP1.77
Rot. Bonds8

About 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile

2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile (PubChem CID 69260202) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
PubChem CID69260202
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC(C)C)cc2C#N)cc1
InChIInChI=1S/C26H33NO7/c1-5-16-6-8-17(9-7-16)10-18-11-20(21(33-15(2)3)12-19(18)13-27)26(32-4)25(31)24(30)23(29)22(14-28)34-26/h6-9,11-12,15,22-25,28-31H,5,10,14H2,1-4H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyZYRIYYASFJKHLA-RTJMFUJLSA-N
XLogP1.77
TPSA132.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile (CID 69260202) is 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile is CCc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC(C)C)cc2C#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The InChIKey is ZYRIYYASFJKHLA-RTJMFUJLSA-N. The full InChI is InChI=1S/C26H33NO7/c1-5-16-6-8-17(9-7-16)10-18-11-20(21(33-15(2)3)12-19(18)13-27)26(32-4)25(31)24(30)23(29)22(14-28)34-26/h6-9,11-12,15,22-25,28-31H,5,10,14H2,1-4H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile has a molecular weight of 471.55 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile is sourced from PubChem (CID 69260202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).