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

C28H35F3O — CID 20807573

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

2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene (PubChem CID 20807573) has the molecular formula C28H35F3O and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene.

Molecular Properties

• Compound Name: 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene
• PubChem CID: 20807573
• Molecular Formula: C28H35F3O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene
• SMILES: C/C=C/COc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CCCC)CCC4C3)c(F)cc2c1
• InChI: InChI=1S/C28H35F3O/c1-3-5-7-18-8-9-20-14-21(11-10-19(20)13-18)26-24(29)16-22-15-23(32-12-6-4-2)17-25(30)27(22)28(26)31/h4,6,15-21H,3,5,7-14H2,1-2H3/b6-4+/t18?,19-,20?,21-/m1/s1
• InChIKey: IJBJBLFQITWZAJ-CBZCESGZSA-N
• XLogP: 8.70
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	8.70
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 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene?

The IUPAC name of 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene (CID 20807573) is 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene.

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

The canonical SMILES for 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene is C/C=C/COc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CCCC)CCC4C3)c(F)cc2c1.

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

The InChIKey is IJBJBLFQITWZAJ-CBZCESGZSA-N. The full InChI is InChI=1S/C28H35F3O/c1-3-5-7-18-8-9-20-14-21(11-10-19(20)13-18)26-24(29)16-22-15-23(32-12-6-4-2)17-25(30)27(22)28(26)31/h4,6,15-21H,3,5,7-14H2,1-2H3/b6-4+/t18?,19-,20?,21-/m1/s1.

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

2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene has a molecular weight of 444.58 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene is sourced from PubChem (CID 20807573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).