8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol

C26H43F3O3 — CID 59856435

About 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol

8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol (PubChem CID 59856435) has the molecular formula C26H43F3O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol.

Molecular Properties

• Compound Name: 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol
• PubChem CID: 59856435
• Molecular Formula: C26H43F3O3
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.32
• IUPAC Name: 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol
• SMILES: CC1CCC(C(C)C)C(OCOC(C)(C2CC3C4CC(C(C)C4C)C3C2O)C(F)(F)F)C1
• InChI: InChI=1S/C26H43F3O3/c1-13(2)17-8-7-14(3)9-22(17)31-12-32-25(6,26(27,28)29)21-11-20-18-10-19(16(5)15(18)4)23(20)24(21)30/h13-24,30H,7-12H2,1-6H3
• InChIKey: WECXAJHMFOTOFG-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol?

The IUPAC name of 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol (CID 59856435) is 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol.

What is the SMILES notation for 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol?

The canonical SMILES for 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol is CC1CCC(C(C)C)C(OCOC(C)(C2CC3C4CC(C(C)C4C)C3C2O)C(F)(F)F)C1.

What is the InChIKey of 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol?

The InChIKey is WECXAJHMFOTOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F3O3/c1-13(2)17-8-7-14(3)9-22(17)31-12-32-25(6,26(27,28)29)21-11-20-18-10-19(16(5)15(18)4)23(20)24(21)30/h13-24,30H,7-12H2,1-6H3.

What are the key properties of 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol?

8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol has a molecular weight of 460.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol is sourced from PubChem (CID 59856435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).