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

C29H38F2O — CID 20807690

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

2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene (PubChem CID 20807690) has the molecular formula C29H38F2O and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene.

Molecular Properties

• Compound Name: 2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene
• PubChem CID: 20807690
• Molecular Formula: C29H38F2O
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.29
• IUPAC Name: 2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene
• SMILES: C=CCOc1cc2ccc([C@@H]3CC[C@@H]4CC(CCCCCC)CCC4C3)c(F)c2cc1F
• InChI: InChI=1S/C29H38F2O/c1-3-5-6-7-8-20-9-10-22-17-23(12-11-21(22)16-20)25-14-13-24-18-28(32-15-4-2)27(30)19-26(24)29(25)31/h4,13-14,18-23H,2-3,5-12,15-17H2,1H3/t20?,21-,22?,23-/m1/s1
• InChIKey: QNSQQLNGUDMXDX-LPIJFZEYSA-N
• XLogP: 8.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	8.95
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 2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene?

The IUPAC name of 2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene (CID 20807690) is 2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene.

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

The canonical SMILES for 2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene is C=CCOc1cc2ccc([C@@H]3CC[C@@H]4CC(CCCCCC)CCC4C3)c(F)c2cc1F.

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

The InChIKey is QNSQQLNGUDMXDX-LPIJFZEYSA-N. The full InChI is InChI=1S/C29H38F2O/c1-3-5-6-7-8-20-9-10-22-17-23(12-11-21(22)16-20)25-14-13-24-18-28(32-15-4-2)27(30)19-26(24)29(25)31/h4,13-14,18-23H,2-3,5-12,15-17H2,1H3/t20?,21-,22?,23-/m1/s1.

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

2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene has a molecular weight of 440.62 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene is sourced from PubChem (CID 20807690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).