6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene

C28H36F2 — CID 20807754

About 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene

6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene (PubChem CID 20807754) has the molecular formula C28H36F2 and a molecular weight of 410.59 g/mol. Its IUPAC name is 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

• Compound Name: 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene
• PubChem CID: 20807754
• Molecular Formula: C28H36F2
• Molecular Weight: 410.59 g/mol
• Exact Mass: 410.28
• IUPAC Name: 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene
• SMILES: C/C=C/CCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCC)CCC4C3)cc(F)c2c1F
• InChI: InChI=1S/C28H36F2/c1-3-5-6-8-20-11-14-24-17-25(18-26(29)27(24)28(20)30)23-13-12-21-15-19(7-4-2)9-10-22(21)16-23/h3,5,11,14,17-19,21-23H,4,6-10,12-13,15-16H2,1-2H3/b5-3+/t19?,21-,22?,23-/m1/s1
• InChIKey: ADHRPPQTZWXWEB-ZCYRUDICSA-N
• XLogP: 8.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.59
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene?

The IUPAC name of 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene (CID 20807754) is 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene.

What is the SMILES notation for 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene?

The canonical SMILES for 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCC)CCC4C3)cc(F)c2c1F.

What is the InChIKey of 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene?

The InChIKey is ADHRPPQTZWXWEB-ZCYRUDICSA-N. The full InChI is InChI=1S/C28H36F2/c1-3-5-6-8-20-11-14-24-17-25(18-26(29)27(24)28(20)30)23-13-12-21-15-19(7-4-2)9-10-22(21)16-23/h3,5,11,14,17-19,21-23H,4,6-10,12-13,15-16H2,1-2H3/b5-3+/t19?,21-,22?,23-/m1/s1.

What are the key properties of 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene?

6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene has a molecular weight of 410.59 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 20807754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).