3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid

C23H25N3O8 — CID 130408973

IUPAC3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid
SMILESCc1cc(-n2cc(-c3cccc(C(=O)O)c3)nn2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25N3O8/c1-11-7-14(26-9-16(24-25-26)12-3-2-4-13(8-12)23(32)33)5-6-15(11)18(28)22-21(31)20(30)19(29)17(10-27)34-22/h2-9,17-22,27-31H,10H2,1H3,(H,32,33)/t17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyDNXMEIJSSQULQQ-YGBDOONVSA-N
MW471.47 g/mol
LogP-0.18
Rot. Bonds6

About 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid

3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid (PubChem CID 130408973) has the molecular formula C23H25N3O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid
PubChem CID130408973
Molecular FormulaC23H25N3O8
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid
SMILESCc1cc(-n2cc(-c3cccc(C(=O)O)c3)nn2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25N3O8/c1-11-7-14(26-9-16(24-25-26)12-3-2-4-13(8-12)23(32)33)5-6-15(11)18(28)22-21(31)20(30)19(29)17(10-27)34-22/h2-9,17-22,27-31H,10H2,1H3,(H,32,33)/t17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyDNXMEIJSSQULQQ-YGBDOONVSA-N
XLogP-0.18
TPSA178.39 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid
CID 130469526
3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
CID 130429556
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol
CID 130469453
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 130408757
5-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 130408826
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]oxane-3,4,5-triol
CID 145368795
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130409028
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130429628
3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130429547

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid (CID 130408973) is 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid is Cc1cc(-n2cc(-c3cccc(C(=O)O)c3)nn2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid?
The InChIKey is DNXMEIJSSQULQQ-YGBDOONVSA-N. The full InChI is InChI=1S/C23H25N3O8/c1-11-7-14(26-9-16(24-25-26)12-3-2-4-13(8-12)23(32)33)5-6-15(11)18(28)22-21(31)20(30)19(29)17(10-27)34-22/h2-9,17-22,27-31H,10H2,1H3,(H,32,33)/t17-,18-,19-,20+,21+,22-/m1/s1.
What are the key properties of 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid?
3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid has a molecular weight of 471.47 g/mol, XLogP of -0.18, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 130408973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).