5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol

C22H24O4 — CID 141391638

IUPAC5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
SMILESOc1cc(O)cc(C23CC4CC(C2)CC(c2cc(O)cc(O)c2)(C4)C3)c1
InChIInChI=1S/C22H24O4/c23-17-2-15(3-18(24)6-17)21-8-13-1-14(9-21)11-22(10-13,12-21)16-4-19(25)7-20(26)5-16/h2-7,13-14,23-26H,1,8-12H2
InChIKeyMVABAWBARLEWBK-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.30
Rot. Bonds2

About 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol

5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol (PubChem CID 141391638) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
PubChem CID141391638
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
SMILESOc1cc(O)cc(C23CC4CC(C2)CC(c2cc(O)cc(O)c2)(C4)C3)c1
InChIInChI=1S/C22H24O4/c23-17-2-15(3-18(24)6-17)21-8-13-1-14(9-21)11-22(10-13,12-21)16-4-19(25)7-20(26)5-16/h2-7,13-14,23-26H,1,8-12H2
InChIKeyMVABAWBARLEWBK-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol?
The IUPAC name of 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol (CID 141391638) is 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol.
What is the SMILES notation for 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol?
The canonical SMILES for 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol is Oc1cc(O)cc(C23CC4CC(C2)CC(c2cc(O)cc(O)c2)(C4)C3)c1.
What is the InChIKey of 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol?
The InChIKey is MVABAWBARLEWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c23-17-2-15(3-18(24)6-17)21-8-13-1-14(9-21)11-22(10-13,12-21)16-4-19(25)7-20(26)5-16/h2-7,13-14,23-26H,1,8-12H2.
What are the key properties of 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol?
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol has a molecular weight of 352.43 g/mol, XLogP of 4.30, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol is sourced from PubChem (CID 141391638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).