7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene

C28H36F2O — CID 20807539

About 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene

7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene (PubChem CID 20807539) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene.

Molecular Properties

• Compound Name: 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene
• PubChem CID: 20807539
• Molecular Formula: C28H36F2O
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.27
• IUPAC Name: 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene
• SMILES: C/C=C/COc1cc2ccc([C@@H]3CC[C@@H]4CC(CCCC)CCC4C3)cc2c(F)c1F
• InChI: InChI=1S/C28H36F2O/c1-3-5-7-19-8-9-21-16-22(11-10-20(21)15-19)23-12-13-24-18-26(31-14-6-4-2)28(30)27(29)25(24)17-23/h4,6,12-13,17-22H,3,5,7-11,14-16H2,1-2H3/b6-4+/t19?,20-,21?,22-/m1/s1
• InChIKey: WNFADJUVPGAFNE-JVULAZMYSA-N
• XLogP: 8.56
• 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	426.59
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene?

The IUPAC name of 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene (CID 20807539) is 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene.

What is the SMILES notation for 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene?

The canonical SMILES for 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene is C/C=C/COc1cc2ccc([C@@H]3CC[C@@H]4CC(CCCC)CCC4C3)cc2c(F)c1F.

What is the InChIKey of 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene?

The InChIKey is WNFADJUVPGAFNE-JVULAZMYSA-N. The full InChI is InChI=1S/C28H36F2O/c1-3-5-7-19-8-9-21-16-22(11-10-20(21)15-19)23-12-13-24-18-26(31-14-6-4-2)28(30)27(29)25(24)17-23/h4,6,12-13,17-22H,3,5,7-11,14-16H2,1-2H3/b6-4+/t19?,20-,21?,22-/m1/s1.

What are the key properties of 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene?

7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene has a molecular weight of 426.59 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene is sourced from PubChem (CID 20807539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).