(2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H40F2O — CID 20809263

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

(2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809263) has the molecular formula C30H40F2O and a molecular weight of 454.65 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20809263
• Molecular Formula: C30H40F2O
• Molecular Weight: 454.65 g/mol
• Exact Mass: 454.30
• IUPAC Name: (2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC[C@@H]2C1
• InChI: InChI=1S/C30H40F2O/c1-3-5-6-7-8-21-9-10-26-20-25(16-15-24(26)19-21)22-11-13-23(14-12-22)27-17-18-28(33-4-2)30(32)29(27)31/h11-14,17-18,21,24-26H,3-10,15-16,19-20H2,1-2H3/t21?,24-,25-,26-/m1/s1
• InChIKey: SSEYRMCVSMNBRI-ZSZFIPSZSA-N
• XLogP: 9.30
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.65
LogP ≤ 5	9.30
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 (2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809263) is (2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for (2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC[C@@H]2C1.

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

The InChIKey is SSEYRMCVSMNBRI-ZSZFIPSZSA-N. The full InChI is InChI=1S/C30H40F2O/c1-3-5-6-7-8-21-9-10-26-20-25(16-15-24(26)19-21)22-11-13-23(14-12-22)27-17-18-28(33-4-2)30(32)29(27)31/h11-14,17-18,21,24-26H,3-10,15-16,19-20H2,1-2H3/t21?,24-,25-,26-/m1/s1.

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

(2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 454.65 g/mol, XLogP of 9.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).