2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol

C39H44O6 — CID 123317851

IUPAC2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol
SMILESCc1cc(O)c(C23CC4CC(C2)CC(c2cc(O)c(C56CC7CC(CC(c8cc(O)ccc8O)(C7)C5)C6)cc2O)(C4)C3)cc1O
InChIInChI=1S/C39H44O6/c1-21-4-33(43)28(8-32(21)42)37-13-24-6-25(14-37)18-39(17-24,20-37)30-10-34(44)29(9-35(30)45)38-15-22-5-23(16-38)12-36(11-22,19-38)27-7-26(40)2-3-31(27)41/h2-4,7-10,22-25,40-45H,5-6,11-20H2,1H3
InChIKeyODMCZENRPKDMTP-UHFFFAOYSA-N
MW608.78 g/mol
LogP7.81
Rot. Bonds4

About 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol

2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol (PubChem CID 123317851) has the molecular formula C39H44O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol
PubChem CID123317851
Molecular FormulaC39H44O6
Molecular Weight608.78 g/mol
Exact Mass608.31
IUPAC Name2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol
SMILESCc1cc(O)c(C23CC4CC(C2)CC(c2cc(O)c(C56CC7CC(CC(c8cc(O)ccc8O)(C7)C5)C6)cc2O)(C4)C3)cc1O
InChIInChI=1S/C39H44O6/c1-21-4-33(43)28(8-32(21)42)37-13-24-6-25(14-37)18-39(17-24,20-37)30-10-34(44)29(9-35(30)45)38-15-22-5-23(16-38)12-36(11-22,19-38)27-7-26(40)2-3-31(27)41/h2-4,7-10,22-25,40-45H,5-6,11-20H2,1H3
InChIKeyODMCZENRPKDMTP-UHFFFAOYSA-N
XLogP7.81
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 57.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol?
The IUPAC name of 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol (CID 123317851) is 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol?
The canonical SMILES for 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol is Cc1cc(O)c(C23CC4CC(C2)CC(c2cc(O)c(C56CC7CC(CC(c8cc(O)ccc8O)(C7)C5)C6)cc2O)(C4)C3)cc1O.
What is the InChIKey of 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol?
The InChIKey is ODMCZENRPKDMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O6/c1-21-4-33(43)28(8-32(21)42)37-13-24-6-25(14-37)18-39(17-24,20-37)30-10-34(44)29(9-35(30)45)38-15-22-5-23(16-38)12-36(11-22,19-38)27-7-26(40)2-3-31(27)41/h2-4,7-10,22-25,40-45H,5-6,11-20H2,1H3.
What are the key properties of 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol?
2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol has a molecular weight of 608.78 g/mol, XLogP of 7.81, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol is sourced from PubChem (CID 123317851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).