4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol

C17H20O6 — CID 22448286

IUPAC4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol
SMILESCCC(CC)(c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIInChI=1S/C17H20O6/c1-3-17(4-2,9-5-7-11(18)15(22)13(9)20)10-6-8-12(19)16(23)14(10)21/h5-8,18-23H,3-4H2,1-2H3
InChIKeyQRDYVINUNHGUNU-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.03
Rot. Bonds4

About 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol

4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol (PubChem CID 22448286) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol
PubChem CID22448286
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol
SMILESCCC(CC)(c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIInChI=1S/C17H20O6/c1-3-17(4-2,9-5-7-11(18)15(22)13(9)20)10-6-8-12(19)16(23)14(10)21/h5-8,18-23H,3-4H2,1-2H3
InChIKeyQRDYVINUNHGUNU-UHFFFAOYSA-N
XLogP3.03
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.34
LogP ≤ 53.03
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'}

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Related Compounds

4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
CID 19739486
benzene-1,2,3,4-tetrol;methanol
CID 174976921
4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
CID 20692399
3-ethyl-6-(2-methylbutan-2-yl)benzene-1,2-diol
CID 88982298
4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol
CID 20692397
4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol
CID 154084421
benzene-1,2,3,4-tetrol;butan-2-one
CID 174644539
4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol
CID 139838646
4-tert-butyl-3-methylbenzene-1,2-diol
CID 21136547
4-ethyl-3-iodobenzene-1,2-diol
CID 118010885
4-[3-(4-hydroxy-3-methoxyphenyl)pentan-3-yl]-2-methoxyphenol
CID 118523796
2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol (CID 22448286) is 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol is CCC(CC)(c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol?
The InChIKey is QRDYVINUNHGUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-3-17(4-2,9-5-7-11(18)15(22)13(9)20)10-6-8-12(19)16(23)14(10)21/h5-8,18-23H,3-4H2,1-2H3.
What are the key properties of 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol?
4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol has a molecular weight of 320.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol is sourced from PubChem (CID 22448286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).