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

C21H21NO7 — CID 10200932

IUPAC4-[2-methyl-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)ccc1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H21NO7/c1-11-8-14(28-21-20(27)19(26)18(25)16(10-23)29-21)6-7-15(11)17(24)13-4-2-12(9-22)3-5-13/h2-8,16,18-21,23,25-27H,10H2,1H3/t16-,18+,19+,20-,21+/m1/s1
InChIKeyAKQVEPSYFVEJOC-RQSWOZRGSA-N
MW399.40 g/mol
LogP0.28
Rot. Bonds5

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

4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile (PubChem CID 10200932) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
PubChem CID10200932
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name4-[2-methyl-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)ccc1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H21NO7/c1-11-8-14(28-21-20(27)19(26)18(25)16(10-23)29-21)6-7-15(11)17(24)13-4-2-12(9-22)3-5-13/h2-8,16,18-21,23,25-27H,10H2,1H3/t16-,18+,19+,20-,21+/m1/s1
InChIKeyAKQVEPSYFVEJOC-RQSWOZRGSA-N
XLogP0.28
TPSA140.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The IUPAC name of 4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile (CID 10200932) is 4-[2-methyl-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-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The canonical SMILES for 4-[2-methyl-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)ccc1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The InChIKey is AKQVEPSYFVEJOC-RQSWOZRGSA-N. The full InChI is InChI=1S/C21H21NO7/c1-11-8-14(28-21-20(27)19(26)18(25)16(10-23)29-21)6-7-15(11)17(24)13-4-2-12(9-22)3-5-13/h2-8,16,18-21,23,25-27H,10H2,1H3/t16-,18+,19+,20-,21+/m1/s1.
What are the key properties of 4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile has a molecular weight of 399.40 g/mol, XLogP of 0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile is sourced from PubChem (CID 10200932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).