7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene

C25H29F3O — CID 20807455

About 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene

7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene (PubChem CID 20807455) has the molecular formula C25H29F3O and a molecular weight of 402.50 g/mol. Its IUPAC name is 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene.

Molecular Properties

• Compound Name: 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene
• PubChem CID: 20807455
• Molecular Formula: C25H29F3O
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.22
• IUPAC Name: 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene
• SMILES: C=CCOc1cc2ccc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)c(F)c2c(F)c1F
• InChI: InChI=1S/C25H29F3O/c1-3-11-29-21-14-19-9-10-20(23(26)22(19)25(28)24(21)27)18-8-7-16-12-15(4-2)5-6-17(16)13-18/h3,9-10,14-18H,1,4-8,11-13H2,2H3/t15?,16-,17?,18-/m1/s1
• InChIKey: FJDLKOHGGCMJHX-GPQLOAJWSA-N
• XLogP: 7.53
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	7.53
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-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene?

The IUPAC name of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene (CID 20807455) is 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene.

What is the SMILES notation for 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene?

The canonical SMILES for 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene is C=CCOc1cc2ccc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)c(F)c2c(F)c1F.

What is the InChIKey of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene?

The InChIKey is FJDLKOHGGCMJHX-GPQLOAJWSA-N. The full InChI is InChI=1S/C25H29F3O/c1-3-11-29-21-14-19-9-10-20(23(26)22(19)25(28)24(21)27)18-8-7-16-12-15(4-2)5-6-17(16)13-18/h3,9-10,14-18H,1,4-8,11-13H2,2H3/t15?,16-,17?,18-/m1/s1.

What are the key properties of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene?

7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene has a molecular weight of 402.50 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene is sourced from PubChem (CID 20807455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).