(3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate

C13H17F3O4 — CID 22281039

IUPAC(3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C13H17F3O4/c14-13(15,16)4-9(17)20-12-3-8-1-10(18,6-12)5-11(19,2-8)7-12/h8,18-19H,1-7H2
InChIKeyUFKBHZAIOJUQDK-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.68
Rot. Bonds2

About (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate

(3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate (PubChem CID 22281039) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate
PubChem CID22281039
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name(3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C13H17F3O4/c14-13(15,16)4-9(17)20-12-3-8-1-10(18,6-12)5-11(19,2-8)7-12/h8,18-19H,1-7H2
InChIKeyUFKBHZAIOJUQDK-UHFFFAOYSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate (CID 22281039) is (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate?
The InChIKey is UFKBHZAIOJUQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O4/c14-13(15,16)4-9(17)20-12-3-8-1-10(18,6-12)5-11(19,2-8)7-12/h8,18-19H,1-7H2.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate?
(3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate has a molecular weight of 294.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate is sourced from PubChem (CID 22281039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).