5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene

C27H41FO — CID 139865787

About 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865787) has the molecular formula C27H41FO and a molecular weight of 400.62 g/mol. Its IUPAC name is 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865787
• Molecular Formula: C27H41FO
• Molecular Weight: 400.62 g/mol
• Exact Mass: 400.31
• IUPAC Name: 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCC1CCC2CC(C3CCc4c(ccc(OC)c4F)C3)CCC2C1
• InChI: InChI=1S/C27H41FO/c1-3-4-5-6-7-19-8-9-21-17-22(11-10-20(21)16-19)23-12-14-25-24(18-23)13-15-26(29-2)27(25)28/h13,15,19-23H,3-12,14,16-18H2,1-2H3
• InChIKey: FKBHFDOXSCBSJG-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.62
LogP ≤ 5	7.74
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 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene (CID 139865787) is 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCC2CC(C3CCc4c(ccc(OC)c4F)C3)CCC2C1.

What is the InChIKey of 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?

The InChIKey is FKBHFDOXSCBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FO/c1-3-4-5-6-7-19-8-9-21-17-22(11-10-20(21)16-19)23-12-14-25-24(18-23)13-15-26(29-2)27(25)28/h13,15,19-23H,3-12,14,16-18H2,1-2H3.

What are the key properties of 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene?

5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 400.62 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).