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

C29H39FO — CID 20807788

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

6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene (PubChem CID 20807788) has the molecular formula C29H39FO and a molecular weight of 422.63 g/mol. Its IUPAC name is 6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene.

Molecular Properties

• Compound Name: 6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene
• PubChem CID: 20807788
• Molecular Formula: C29H39FO
• Molecular Weight: 422.63 g/mol
• Exact Mass: 422.30
• IUPAC Name: 6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene
• SMILES: C=CCOc1ccc2cc([C@@H]3CC[C@@H]4CC(CCCCCC)CCC4C3)ccc2c1F
• InChI: InChI=1S/C29H39FO/c1-3-5-6-7-8-21-9-10-23-19-24(12-11-22(23)18-21)25-13-15-27-26(20-25)14-16-28(29(27)30)31-17-4-2/h4,13-16,20-24H,2-3,5-12,17-19H2,1H3/t21?,22-,23?,24-/m1/s1
• InChIKey: BEGXIKOXTZRRGU-UGAUIIJPSA-N
• XLogP: 8.81
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.63
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene?

The IUPAC name of 6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene (CID 20807788) is 6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene.

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

The canonical SMILES for 6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene is C=CCOc1ccc2cc([C@@H]3CC[C@@H]4CC(CCCCCC)CCC4C3)ccc2c1F.

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

The InChIKey is BEGXIKOXTZRRGU-UGAUIIJPSA-N. The full InChI is InChI=1S/C29H39FO/c1-3-5-6-7-8-21-9-10-23-19-24(12-11-22(23)18-21)25-13-15-27-26(20-25)14-16-28(29(27)30)31-17-4-2/h4,13-16,20-24H,2-3,5-12,17-19H2,1H3/t21?,22-,23?,24-/m1/s1.

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

6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene has a molecular weight of 422.63 g/mol, XLogP of 8.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene is sourced from PubChem (CID 20807788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).