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

C22H24O4 — CID 68773705

IUPAC4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol
SMILESOc1ccc(C2(c3ccc(O)c(O)c3)C3CC4CC(C3)CC2C4)cc1O
InChIInChI=1S/C22H24O4/c23-18-3-1-14(10-20(18)25)22(15-2-4-19(24)21(26)11-15)16-6-12-5-13(8-16)9-17(22)7-12/h1-4,10-13,16-17,23-26H,5-9H2
InChIKeyALUBLNJBRZFGST-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.25
Rot. Bonds2

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

4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol (PubChem CID 68773705) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol
PubChem CID68773705
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol
SMILESOc1ccc(C2(c3ccc(O)c(O)c3)C3CC4CC(C3)CC2C4)cc1O
InChIInChI=1S/C22H24O4/c23-18-3-1-14(10-20(18)25)22(15-2-4-19(24)21(26)11-15)16-6-12-5-13(8-16)9-17(22)7-12/h1-4,10-13,16-17,23-26H,5-9H2
InChIKeyALUBLNJBRZFGST-UHFFFAOYSA-N
XLogP4.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.25
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-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol (CID 68773705) is 4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol is Oc1ccc(C2(c3ccc(O)c(O)c3)C3CC4CC(C3)CC2C4)cc1O.
What is the InChIKey of 4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol?
The InChIKey is ALUBLNJBRZFGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c23-18-3-1-14(10-20(18)25)22(15-2-4-19(24)21(26)11-15)16-6-12-5-13(8-16)9-17(22)7-12/h1-4,10-13,16-17,23-26H,5-9H2.
What are the key properties of 4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol?
4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol has a molecular weight of 352.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol is sourced from PubChem (CID 68773705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).