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

C20H19NO7 — CID 10200078

IUPAC4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C20H19NO7/c21-9-11-1-3-12(4-2-11)16(23)13-5-7-14(8-6-13)27-20-19(26)18(25)17(24)15(10-22)28-20/h1-8,15,17-20,22,24-26H,10H2/t15-,17-,18+,19-,20+/m1/s1
InChIKeyABDMMLFMCSPZAI-PKOFMYQESA-N
MW385.37 g/mol
LogP-0.03
Rot. Bonds5

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

4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile (PubChem CID 10200078) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
PubChem CID10200078
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C20H19NO7/c21-9-11-1-3-12(4-2-11)16(23)13-5-7-14(8-6-13)27-20-19(26)18(25)17(24)15(10-22)28-20/h1-8,15,17-20,22,24-26H,10H2/t15-,17-,18+,19-,20+/m1/s1
InChIKeyABDMMLFMCSPZAI-PKOFMYQESA-N
XLogP-0.03
TPSA140.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10136445
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068335
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
(2S,3R,4S,5S,6R)-2-(4-ethynylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101403350
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908
1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 4872984
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The IUPAC name of 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile (CID 10200078) is 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The canonical SMILES for 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile is N#Cc1ccc(C(=O)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
The InChIKey is ABDMMLFMCSPZAI-PKOFMYQESA-N. The full InChI is InChI=1S/C20H19NO7/c21-9-11-1-3-12(4-2-11)16(23)13-5-7-14(8-6-13)27-20-19(26)18(25)17(24)15(10-22)28-20/h1-8,15,17-20,22,24-26H,10H2/t15-,17-,18+,19-,20+/m1/s1.
What are the key properties of 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile?
4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile has a molecular weight of 385.37 g/mol, XLogP of -0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile is sourced from PubChem (CID 10200078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).