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

C26H31F3O — CID 20807475

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

6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene (PubChem CID 20807475) has the molecular formula C26H31F3O and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene
• PubChem CID: 20807475
• Molecular Formula: C26H31F3O
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.23
• IUPAC Name: 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene
• SMILES: C/C=C/COc1cc2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)cc(F)c2c(F)c1F
• InChI: InChI=1S/C26H31F3O/c1-3-5-10-30-23-15-21-13-20(14-22(27)24(21)26(29)25(23)28)19-9-8-17-11-16(4-2)6-7-18(17)12-19/h3,5,13-19H,4,6-12H2,1-2H3/b5-3+/t16?,17-,18?,19-/m1/s1
• InChIKey: VTRXEIVUJDIUEW-RGSSRPGXSA-N
• XLogP: 7.92
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	7.92
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 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene?

The IUPAC name of 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene (CID 20807475) is 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene.

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

The canonical SMILES for 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene is C/C=C/COc1cc2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)cc(F)c2c(F)c1F.

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

The InChIKey is VTRXEIVUJDIUEW-RGSSRPGXSA-N. The full InChI is InChI=1S/C26H31F3O/c1-3-5-10-30-23-15-21-13-20(14-22(27)24(21)26(29)25(23)28)19-9-8-17-11-16(4-2)6-7-18(17)12-19/h3,5,13-19H,4,6-12H2,1-2H3/b5-3+/t16?,17-,18?,19-/m1/s1.

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

6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene has a molecular weight of 416.53 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 20807475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).