4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol

C18H22O6 — CID 10806627

IUPAC4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol
SMILESOC[C@H](Cc1ccc(O)c(O)c1)[C@H](CO)Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H22O6/c19-9-13(5-11-1-3-15(21)17(23)7-11)14(10-20)6-12-2-4-16(22)18(24)8-12/h1-4,7-8,13-14,19-24H,5-6,9-10H2/t13-,14-/m0/s1
InChIKeyGGQYZNMUKWBANT-KBPBESRZSA-N
MW334.37 g/mol
LogP1.51
Rot. Bonds7

About 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol

4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol (PubChem CID 10806627) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol
PubChem CID10806627
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol
SMILESOC[C@H](Cc1ccc(O)c(O)c1)[C@H](CO)Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H22O6/c19-9-13(5-11-1-3-15(21)17(23)7-11)14(10-20)6-12-2-4-16(22)18(24)8-12/h1-4,7-8,13-14,19-24H,5-6,9-10H2/t13-,14-/m0/s1
InChIKeyGGQYZNMUKWBANT-KBPBESRZSA-N
XLogP1.51
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol 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

4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
CID 172869127
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
CID 172869119
4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
CID 172869117
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol
CID 163702923
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol?
The IUPAC name of 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol (CID 10806627) is 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol is OC[C@H](Cc1ccc(O)c(O)c1)[C@H](CO)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol?
The InChIKey is GGQYZNMUKWBANT-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22O6/c19-9-13(5-11-1-3-15(21)17(23)7-11)14(10-20)6-12-2-4-16(22)18(24)8-12/h1-4,7-8,13-14,19-24H,5-6,9-10H2/t13-,14-/m0/s1.
What are the key properties of 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol?
4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol has a molecular weight of 334.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol is sourced from PubChem (CID 10806627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).