5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

C13H17NO7 — CID 143086876

IUPAC5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESNc1ccc(OC2CC(O)C(O)C(CO)O2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO7/c14-6-1-2-9(7(3-6)13(18)19)20-11-4-8(16)12(17)10(5-15)21-11/h1-3,8,10-12,15-17H,4-5,14H2,(H,18,19)
InChIKeyVKTLFZQYJMNFNR-UHFFFAOYSA-N
MW299.28 g/mol
LogP-0.83
Rot. Bonds4

About 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 143086876) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID143086876
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESNc1ccc(OC2CC(O)C(O)C(CO)O2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO7/c14-6-1-2-9(7(3-6)13(18)19)20-11-4-8(16)12(17)10(5-15)21-11/h1-3,8,10-12,15-17H,4-5,14H2,(H,18,19)
InChIKeyVKTLFZQYJMNFNR-UHFFFAOYSA-N
XLogP-0.83
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid
CID 117096010
5-amino-2-(thietan-3-yloxy)benzoic acid
CID 84689823
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 163726855
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate
CID 158777690
5-amino-2-(4-oxocyclohexyl)oxybenzoic acid
CID 117096019
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 117096026
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
(2R,4R)-6-aminooxy-2-(hydroxymethyl)oxane-3,4-diol
CID 176683102
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 143086876) is 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is Nc1ccc(OC2CC(O)C(O)C(CO)O2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is VKTLFZQYJMNFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7/c14-6-1-2-9(7(3-6)13(18)19)20-11-4-8(16)12(17)10(5-15)21-11/h1-3,8,10-12,15-17H,4-5,14H2,(H,18,19).
What are the key properties of 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 299.28 g/mol, XLogP of -0.83, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 143086876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).