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

C32H50F2O — CID 139864756

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

5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864756) has the molecular formula C32H50F2O and a molecular weight of 488.75 g/mol. Its IUPAC name is 5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139864756
• Molecular Formula: C32H50F2O
• Molecular Weight: 488.75 g/mol
• Exact Mass: 488.38
• IUPAC Name: 5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCOC1CCC2CC(c3c(F)cc4c(c3F)CCC(CCCCCC)C4)CCC2C1
• InChI: InChI=1S/C32H50F2O/c1-3-5-7-9-11-23-12-17-29-27(19-23)22-30(33)31(32(29)34)26-14-13-25-21-28(16-15-24(25)20-26)35-18-10-8-6-4-2/h22-26,28H,3-21H2,1-2H3
• InChIKey: WUAPTMOMXQQGEL-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.75
LogP ≤ 5	9.69
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 5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene (CID 139864756) is 5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene is CCCCCCOC1CCC2CC(c3c(F)cc4c(c3F)CCC(CCCCCC)C4)CCC2C1.

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

The InChIKey is WUAPTMOMXQQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50F2O/c1-3-5-7-9-11-23-12-17-29-27(19-23)22-30(33)31(32(29)34)26-14-13-25-21-28(16-15-24(25)20-26)35-18-10-8-6-4-2/h22-26,28H,3-21H2,1-2H3.

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

5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 488.75 g/mol, XLogP of 9.69, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-hexyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).