4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol

C18H20O4 — CID 24750759

IUPAC4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol
SMILESOc1ccc(C2CCCC(c3ccc(O)c(O)c3)C2)cc1O
InChIInChI=1S/C18H20O4/c19-15-6-4-13(9-17(15)21)11-2-1-3-12(8-11)14-5-7-16(20)18(22)10-14/h4-7,9-12,19-22H,1-3,8H2
InChIKeyVOCGTGZCBIPUMP-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.95
Rot. Bonds2

About 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol

4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol (PubChem CID 24750759) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol
PubChem CID24750759
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol
SMILESOc1ccc(C2CCCC(c3ccc(O)c(O)c3)C2)cc1O
InChIInChI=1S/C18H20O4/c19-15-6-4-13(9-17(15)21)11-2-1-3-12(8-11)14-5-7-16(20)18(22)10-14/h4-7,9-12,19-22H,1-3,8H2
InChIKeyVOCGTGZCBIPUMP-UHFFFAOYSA-N
XLogP3.95
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.95
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 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol?
The IUPAC name of 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol (CID 24750759) is 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol is Oc1ccc(C2CCCC(c3ccc(O)c(O)c3)C2)cc1O.
What is the InChIKey of 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol?
The InChIKey is VOCGTGZCBIPUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c19-15-6-4-13(9-17(15)21)11-2-1-3-12(8-11)14-5-7-16(20)18(22)10-14/h4-7,9-12,19-22H,1-3,8H2.
What are the key properties of 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol?
4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol has a molecular weight of 300.35 g/mol, XLogP of 3.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol is sourced from PubChem (CID 24750759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).