4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile

C22H23NO7 — CID 10136445

IUPAC4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
SMILESCc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(C)c1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C22H23NO7/c1-11-7-15(29-22-21(28)20(27)19(26)16(10-24)30-22)8-12(2)17(11)18(25)14-5-3-13(9-23)4-6-14/h3-8,16,19-22,24,26-28H,10H2,1-2H3/t16-,19+,20+,21-,22+/m1/s1
InChIKeyMQUYGBIZADZELV-UGTAXJHQSA-N
MW413.43 g/mol
LogP0.58
Rot. Bonds5

About 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile

4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile (PubChem CID 10136445) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
PubChem CID10136445
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
SMILESCc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(C)c1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C22H23NO7/c1-11-7-15(29-22-21(28)20(27)19(26)16(10-24)30-22)8-12(2)17(11)18(25)14-5-3-13(9-23)4-6-14/h3-8,16,19-22,24,26-28H,10H2,1-2H3/t16-,19+,20+,21-,22+/m1/s1
InChIKeyMQUYGBIZADZELV-UGTAXJHQSA-N
XLogP0.58
TPSA140.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10200932
4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10200078
4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile
CID 10271296
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
2-hydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 135023250
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
4-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
CID 130455355
(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068335
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The IUPAC name of 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile (CID 10136445) is 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile.
What is the SMILES notation for 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The canonical SMILES for 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile is Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(C)c1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The InChIKey is MQUYGBIZADZELV-UGTAXJHQSA-N. The full InChI is InChI=1S/C22H23NO7/c1-11-7-15(29-22-21(28)20(27)19(26)16(10-24)30-22)8-12(2)17(11)18(25)14-5-3-13(9-23)4-6-14/h3-8,16,19-22,24,26-28H,10H2,1-2H3/t16-,19+,20+,21-,22+/m1/s1.
What are the key properties of 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile has a molecular weight of 413.43 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile is sourced from PubChem (CID 10136445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).