(3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate

C19H26F6O6 — CID 58823527

IUPAC(3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate
SMILESCCC(C)(CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C19H26F6O6/c1-3-12(2,4-17(30,18(20,21)22)19(23,24)25)11(26)31-16-8-13(27)5-14(28,9-16)7-15(29,6-13)10-16/h27-30H,3-10H2,1-2H3
InChIKeyJAUBOJVFEIEYNQ-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.51
Rot. Bonds5

About (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate

(3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate (PubChem CID 58823527) has the molecular formula C19H26F6O6 and a molecular weight of 464.40 g/mol. Its IUPAC name is (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Name(3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate
PubChem CID58823527
Molecular FormulaC19H26F6O6
Molecular Weight464.40 g/mol
Exact Mass464.16
IUPAC Name(3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate
SMILESCCC(C)(CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C19H26F6O6/c1-3-12(2,4-17(30,18(20,21)22)19(23,24)25)11(26)31-16-8-13(27)5-14(28,9-16)7-15(29,6-13)10-16/h27-30H,3-10H2,1-2H3
InChIKeyJAUBOJVFEIEYNQ-UHFFFAOYSA-N
XLogP2.51
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate?
The IUPAC name of (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate (CID 58823527) is (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate.
What is the SMILES notation for (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate?
The canonical SMILES for (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate is CCC(C)(CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate?
The InChIKey is JAUBOJVFEIEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6O6/c1-3-12(2,4-17(30,18(20,21)22)19(23,24)25)11(26)31-16-8-13(27)5-14(28,9-16)7-15(29,6-13)10-16/h27-30H,3-10H2,1-2H3.
What are the key properties of (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate?
(3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate has a molecular weight of 464.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7-trihydroxy-1-adamantyl) 2-ethyl-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate is sourced from PubChem (CID 58823527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).