6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene

C26H33F3O — CID 20808319

About 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene

6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene (PubChem CID 20808319) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene
• PubChem CID: 20808319
• Molecular Formula: C26H33F3O
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.25
• IUPAC Name: 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene
• SMILES: CCCCC[C@@H]1CC[C@@H]2CC(c3ccc4c(F)c(OC(F)F)ccc4c3)CCC2C1
• InChI: InChI=1S/C26H33F3O/c1-2-3-4-5-17-6-7-19-15-20(9-8-18(19)14-17)21-10-12-23-22(16-21)11-13-24(25(23)27)30-26(28)29/h10-13,16-20,26H,2-9,14-15H2,1H3/t17-,18?,19-,20?/m1/s1
• InChIKey: LRDKRBZKDLALCJ-ADEKHHIBSA-N
• XLogP: 8.46
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene?

The IUPAC name of 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene (CID 20808319) is 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene.

What is the SMILES notation for 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene?

The canonical SMILES for 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene is CCCCC[C@@H]1CC[C@@H]2CC(c3ccc4c(F)c(OC(F)F)ccc4c3)CCC2C1.

What is the InChIKey of 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene?

The InChIKey is LRDKRBZKDLALCJ-ADEKHHIBSA-N. The full InChI is InChI=1S/C26H33F3O/c1-2-3-4-5-17-6-7-19-15-20(9-8-18(19)14-17)21-10-12-23-22(16-21)11-13-24(25(23)27)30-26(28)29/h10-13,16-20,26H,2-9,14-15H2,1H3/t17-,18?,19-,20?/m1/s1.

What are the key properties of 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene?

6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene has a molecular weight of 418.54 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene is sourced from PubChem (CID 20808319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).