Cyclandelate

C₁₇H₂₄O₃ — CID 2893

About Cyclandelate

Cyclandelate (PubChem CID 2893) has the molecular formula C₁₇H₂₄O₃ and a molecular weight of 276.38 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: Cyclandelate
• PubChem CID: 2893
• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.38 g/mol
• Exact Mass: 276.17
• IUPAC Name: (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
• SMILES: CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
• InChI: InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
• InChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.38
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Cyclandelate?

The IUPAC name of Cyclandelate (CID 2893) is (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate.

What is the SMILES notation for Cyclandelate?

The canonical SMILES for Cyclandelate is CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1.

What is the InChIKey of Cyclandelate?

The InChIKey is WZHCOOQXZCIUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3.

What are the key properties of Cyclandelate?

Cyclandelate has a molecular weight of 276.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclandelate is sourced from PubChem (CID 2893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2893 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 747 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.