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

C21H21NO6 — CID 10271296

IUPAC4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile
SMILESCc1cc(O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc(C)c1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H21NO6/c1-11-7-15(28-21-20(26)19(25)16(23)10-27-21)8-12(2)17(11)18(24)14-5-3-13(9-22)4-6-14/h3-8,16,19-21,23,25-26H,10H2,1-2H3/t16-,19-,20+,21+/m0/s1
InChIKeyZOIBVJNFJAEVGC-VRXWPRPYSA-N
MW383.40 g/mol
LogP1.22
Rot. Bonds4

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

4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile (PubChem CID 10271296) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile
PubChem CID10271296
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile
SMILESCc1cc(O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc(C)c1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H21NO6/c1-11-7-15(28-21-20(26)19(25)16(23)10-27-21)8-12(2)17(11)18(24)14-5-3-13(9-22)4-6-14/h3-8,16,19-21,23,25-26H,10H2,1-2H3/t16-,19-,20+,21+/m0/s1
InChIKeyZOIBVJNFJAEVGC-VRXWPRPYSA-N
XLogP1.22
TPSA120.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]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 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile?
The IUPAC name of 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile (CID 10271296) is 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile.
What is the SMILES notation for 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile?
The canonical SMILES for 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile is Cc1cc(O[C@H]2OC[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,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile?
The InChIKey is ZOIBVJNFJAEVGC-VRXWPRPYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-11-7-15(28-21-20(26)19(25)16(23)10-27-21)8-12(2)17(11)18(24)14-5-3-13(9-22)4-6-14/h3-8,16,19-21,23,25-26H,10H2,1-2H3/t16-,19-,20+,21+/m0/s1.
What are the key properties of 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile?
4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile has a molecular weight of 383.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]benzonitrile is sourced from PubChem (CID 10271296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).