2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene

C27H35F3O — CID 20808457

About 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene

2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene (PubChem CID 20808457) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene.

Molecular Properties

• Compound Name: 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
• PubChem CID: 20808457
• Molecular Formula: C27H35F3O
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.26
• IUPAC Name: 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
• SMILES: CCCCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(OC(F)(F)F)ccc4c3)CCC2C1
• InChI: InChI=1S/C27H35F3O/c1-2-3-4-5-6-19-7-8-21-16-22(10-9-20(21)15-19)23-11-12-25-18-26(31-27(28,29)30)14-13-24(25)17-23/h11-14,17-22H,2-10,15-16H2,1H3/t19-,20?,21-,22?/m1/s1
• InChIKey: FTLKALKHEGDCRZ-BJTVZRGDSA-N
• XLogP: 9.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	9.01
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 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene?

The IUPAC name of 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene (CID 20808457) is 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene.

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

The canonical SMILES for 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene is CCCCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(OC(F)(F)F)ccc4c3)CCC2C1.

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

The InChIKey is FTLKALKHEGDCRZ-BJTVZRGDSA-N. The full InChI is InChI=1S/C27H35F3O/c1-2-3-4-5-6-19-7-8-21-16-22(10-9-20(21)15-19)23-11-12-25-18-26(31-27(28,29)30)14-13-24(25)17-23/h11-14,17-22H,2-10,15-16H2,1H3/t19-,20?,21-,22?/m1/s1.

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

2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene has a molecular weight of 432.57 g/mol, XLogP of 9.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene is sourced from PubChem (CID 20808457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).