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

C27H35F3O — CID 20807504

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

3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene (PubChem CID 20807504) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene.

Molecular Properties

• Compound Name: 3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
• PubChem CID: 20807504
• Molecular Formula: C27H35F3O
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.26
• IUPAC Name: 3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
• SMILES: CCCCCCC1CCC2C[C@H](c3cc4ccc(OC)c(F)c4c(F)c3F)CC[C@@H]2C1
• InChI: InChI=1S/C27H35F3O/c1-3-4-5-6-7-17-8-9-19-15-20(11-10-18(19)14-17)22-16-21-12-13-23(31-2)26(29)24(21)27(30)25(22)28/h12-13,16-20H,3-11,14-15H2,1-2H3/t17?,18-,19?,20-/m1/s1
• InChIKey: NRCOFUKWLJRPEW-CQJJOKNBSA-N
• XLogP: 8.54
• 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	8.54
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 3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene?

The IUPAC name of 3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene (CID 20807504) is 3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene.

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

The canonical SMILES for 3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene is CCCCCCC1CCC2C[C@H](c3cc4ccc(OC)c(F)c4c(F)c3F)CC[C@@H]2C1.

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

The InChIKey is NRCOFUKWLJRPEW-CQJJOKNBSA-N. The full InChI is InChI=1S/C27H35F3O/c1-3-4-5-6-7-17-8-9-19-15-20(11-10-18(19)14-17)22-16-21-12-13-23(31-2)26(29)24(21)27(30)25(22)28/h12-13,16-20H,3-11,14-15H2,1-2H3/t17?,18-,19?,20-/m1/s1.

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

3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene has a molecular weight of 432.57 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene is sourced from PubChem (CID 20807504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).