(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H39F — CID 20809496

About (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809496) has the molecular formula C29H39F and a molecular weight of 406.63 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20809496
• Molecular Formula: C29H39F
• Molecular Weight: 406.63 g/mol
• Exact Mass: 406.30
• IUPAC Name: (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(F)cc4)cc3)CC[C@@H]2C1
• InChI: InChI=1S/C29H39F/c1-2-3-4-5-6-7-22-8-9-28-21-27(15-14-26(28)20-22)25-12-10-23(11-13-25)24-16-18-29(30)19-17-24/h10-13,16-19,22,26-28H,2-9,14-15,20-21H2,1H3/t22?,26-,27-,28-/m1/s1
• InChIKey: AEZZLMHBLATAIY-ZQCUGPNOSA-N
• XLogP: 9.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.63
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809496) is (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(F)cc4)cc3)CC[C@@H]2C1.

What is the InChIKey of (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is AEZZLMHBLATAIY-ZQCUGPNOSA-N. The full InChI is InChI=1S/C29H39F/c1-2-3-4-5-6-7-22-8-9-28-21-27(15-14-26(28)20-22)25-12-10-23(11-13-25)24-16-18-29(30)19-17-24/h10-13,16-19,22,26-28H,2-9,14-15,20-21H2,1H3/t22?,26-,27-,28-/m1/s1.

What are the key properties of (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 406.63 g/mol, XLogP of 9.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).