3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide

C13H19NO8 — CID 118232754

IUPAC3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESO=C(NC[C@@H](O)C(O)[C@H](O)C(O)CO)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO8/c15-5-10(19)12(21)11(20)9(18)4-14-13(22)6-1-2-7(16)8(17)3-6/h1-3,9-12,15-21H,4-5H2,(H,14,22)/t9-,10?,11?,12-/m1/s1
InChIKeyWNAFHJAZSZUPIU-HBIQZDMRSA-N
MW317.29 g/mol
LogP-2.74
Rot. Bonds7

About 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide

3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (PubChem CID 118232754) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
PubChem CID118232754
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESO=C(NC[C@@H](O)C(O)[C@H](O)C(O)CO)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO8/c15-5-10(19)12(21)11(20)9(18)4-14-13(22)6-1-2-7(16)8(17)3-6/h1-3,9-12,15-21H,4-5H2,(H,14,22)/t9-,10?,11?,12-/m1/s1
InChIKeyWNAFHJAZSZUPIU-HBIQZDMRSA-N
XLogP-2.74
TPSA170.71 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.29
LogP ≤ 5-2.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 103955565
N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-4-phenylbenzamide
CID 175913500
3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113358595
3,4-dihydroxy-N-[2-(methylamino)propyl]benzamide
CID 107728277
3-hydroxy-N-(2-hydroxy-3-methylbutyl)-4-methylbenzamide
CID 110014999
N-but-2-ynyl-3,4-dihydroxybenzamide
CID 103957730
N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
CID 107729126
N-(2-amino-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
CID 107727577
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
N-(3-amino-2-hydroxy-3-oxopropyl)-3-hydroxy-4-iodobenzamide
CID 106164507
3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102103629

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (CID 118232754) is 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is O=C(NC[C@@H](O)C(O)[C@H](O)C(O)CO)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The InChIKey is WNAFHJAZSZUPIU-HBIQZDMRSA-N. The full InChI is InChI=1S/C13H19NO8/c15-5-10(19)12(21)11(20)9(18)4-14-13(22)6-1-2-7(16)8(17)3-6/h1-3,9-12,15-21H,4-5H2,(H,14,22)/t9-,10?,11?,12-/m1/s1.
What are the key properties of 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide has a molecular weight of 317.29 g/mol, XLogP of -2.74, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is sourced from PubChem (CID 118232754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).