(5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H31F3O3 — CID 21063651

IUPAC(5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1(C)C3CC4CC1CC(O)(C4)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H31F3O3/c1-11-12(2)17-6-14(11)8-21(17,22(23,24)25)18(26)28-19(3)15-4-13-5-16(19)10-20(27,7-13)9-15/h11-17,27H,4-10H2,1-3H3
InChIKeyZVSWPEQRKPMGFM-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.72
Rot. Bonds2

About (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

(5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21063651) has the molecular formula C22H31F3O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21063651
Molecular FormulaC22H31F3O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name(5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1(C)C3CC4CC1CC(O)(C4)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H31F3O3/c1-11-12(2)17-6-14(11)8-21(17,22(23,24)25)18(26)28-19(3)15-4-13-5-16(19)10-20(27,7-13)9-15/h11-17,27H,4-10H2,1-3H3
InChIKeyZVSWPEQRKPMGFM-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21063651) is (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC1(C)C3CC4CC1CC(O)(C4)C3)(C(F)(F)F)C2.
What is the InChIKey of (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZVSWPEQRKPMGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O3/c1-11-12(2)17-6-14(11)8-21(17,22(23,24)25)18(26)28-19(3)15-4-13-5-16(19)10-20(27,7-13)9-15/h11-17,27H,4-10H2,1-3H3.
What are the key properties of (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
(5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21063651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).