[3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H28F6O4 — CID 21063633

IUPAC[3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC13CC4(O)CC(O)(C1)CC(C(F)(F)F)(C4)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H28F6O4/c1-11-12(2)14-3-13(11)4-20(14,22(26,27)28)15(29)32-19-7-16(21(23,24)25)5-17(30,9-19)8-18(31,6-16)10-19/h11-14,30-31H,3-10H2,1-2H3
InChIKeyXXZKVHYOLDGZMW-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.52
Rot. Bonds2

About [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

[3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21063633) has the molecular formula C22H28F6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21063633
Molecular FormulaC22H28F6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name[3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC13CC4(O)CC(O)(C1)CC(C(F)(F)F)(C4)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H28F6O4/c1-11-12(2)14-3-13(11)4-20(14,22(26,27)28)15(29)32-19-7-16(21(23,24)25)5-17(30,9-19)8-18(31,6-16)10-19/h11-14,30-31H,3-10H2,1-2H3
InChIKeyXXZKVHYOLDGZMW-UHFFFAOYSA-N
XLogP4.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-Adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826467
(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 21020823
(3,5-Dihydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020827
Tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21020841
(3,5,7-Trihydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063628
(3,5-Dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21063632
(3-Hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063637
[5,6-Dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate
CID 21063642
(5,7-Dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063643
(3-Cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063646
(5-Hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063651
Tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399653

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21063633) is [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC13CC4(O)CC(O)(C1)CC(C(F)(F)F)(C4)C3)(C(F)(F)F)C2.
What is the InChIKey of [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XXZKVHYOLDGZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F6O4/c1-11-12(2)14-3-13(11)4-20(14,22(26,27)28)15(29)32-19-7-16(21(23,24)25)5-17(30,9-19)8-18(31,6-16)10-19/h11-14,30-31H,3-10H2,1-2H3.
What are the key properties of [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
[3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21063633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).