3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid

C13H16O7 — CID 123618289

IUPAC3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C13H16O7/c14-5-8-9(15)10(16)11(17)12(20-8)6-2-1-3-7(4-6)13(18)19/h1-4,8-12,14-17H,5H2,(H,18,19)
InChIKeyDPYGBKPZYADJQB-UHFFFAOYSA-N
MW284.26 g/mol
LogP-1.10
Rot. Bonds3

About 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid

3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (PubChem CID 123618289) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
PubChem CID123618289
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C13H16O7/c14-5-8-9(15)10(16)11(17)12(20-8)6-2-1-3-7(4-6)13(18)19/h1-4,8-12,14-17H,5H2,(H,18,19)
InChIKeyDPYGBKPZYADJQB-UHFFFAOYSA-N
XLogP-1.10
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzamide
CID 46875500
3-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 56973897
1-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 158041125
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
N-naphthalen-2-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 78162415
N-methyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzamide
CID 78162143
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide
CID 71730798
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(3-thiophen-2-ylphenyl)oxolane-3,4-diol
CID 24853935

Frequently Asked Questions

What is the IUPAC name of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The IUPAC name of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (CID 123618289) is 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.
What is the SMILES notation for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The canonical SMILES for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is O=C(O)c1cccc(C2OC(CO)C(O)C(O)C2O)c1.
What is the InChIKey of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The InChIKey is DPYGBKPZYADJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c14-5-8-9(15)10(16)11(17)12(20-8)6-2-1-3-7(4-6)13(18)19/h1-4,8-12,14-17H,5H2,(H,18,19).
What are the key properties of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid has a molecular weight of 284.26 g/mol, XLogP of -1.10, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is sourced from PubChem (CID 123618289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).