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

C15H16O6 — CID 19739486

IUPAC4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
SMILESCC(C)(c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIInChI=1S/C15H16O6/c1-15(2,7-3-5-9(16)13(20)11(7)18)8-4-6-10(17)14(21)12(8)19/h3-6,16-21H,1-2H3
InChIKeyNYIWTDSCYULDTJ-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.25
Rot. Bonds2

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

4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol (PubChem CID 19739486) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
PubChem CID19739486
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
SMILESCC(C)(c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIInChI=1S/C15H16O6/c1-15(2,7-3-5-9(16)13(20)11(7)18)8-4-6-10(17)14(21)12(8)19/h3-6,16-21H,1-2H3
InChIKeyNYIWTDSCYULDTJ-UHFFFAOYSA-N
XLogP2.25
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.29
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol (CID 19739486) is 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol is CC(C)(c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol?
The InChIKey is NYIWTDSCYULDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-15(2,7-3-5-9(16)13(20)11(7)18)8-4-6-10(17)14(21)12(8)19/h3-6,16-21H,1-2H3.
What are the key properties of 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol?
4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol has a molecular weight of 292.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 19739486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).