3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol

C20H18O4 — CID 25191039

IUPAC3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol
SMILESCc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C20H18O4/c1-11-12(2)18(14-5-9-16(22)10-6-14)20(24)19(23)17(11)13-3-7-15(21)8-4-13/h3-10,21-24H,1-2H3
InChIKeyRUTNALOYVNJHSP-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.46
Rot. Bonds2

About 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol

3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol (PubChem CID 25191039) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol.

Molecular Properties

Compound Name3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol
PubChem CID25191039
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol
SMILESCc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C20H18O4/c1-11-12(2)18(14-5-9-16(22)10-6-14)20(24)19(23)17(11)13-3-7-15(21)8-4-13/h3-10,21-24H,1-2H3
InChIKeyRUTNALOYVNJHSP-UHFFFAOYSA-N
XLogP4.46
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol?
The IUPAC name of 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol (CID 25191039) is 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol.
What is the SMILES notation for 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol?
The canonical SMILES for 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol is Cc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1.
What is the InChIKey of 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol?
The InChIKey is RUTNALOYVNJHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-11-12(2)18(14-5-9-16(22)10-6-14)20(24)19(23)17(11)13-3-7-15(21)8-4-13/h3-10,21-24H,1-2H3.
What are the key properties of 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol?
3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol has a molecular weight of 322.36 g/mol, XLogP of 4.46, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol is sourced from PubChem (CID 25191039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).