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

C26H32F2O — CID 20807658

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

6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene (PubChem CID 20807658) has the molecular formula C26H32F2O and a molecular weight of 398.54 g/mol. Its IUPAC name is 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene.

Molecular Properties

• Compound Name: 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene
• PubChem CID: 20807658
• Molecular Formula: C26H32F2O
• Molecular Weight: 398.54 g/mol
• Exact Mass: 398.24
• IUPAC Name: 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene
• SMILES: C=CCOc1ccc2cc([C@@H]3CC[C@@H]4CC(CCC)CCC4C3)c(F)cc2c1F
• InChI: InChI=1S/C26H32F2O/c1-3-5-17-6-7-19-14-20(9-8-18(19)13-17)22-15-21-10-11-25(29-12-4-2)26(28)23(21)16-24(22)27/h4,10-11,15-20H,2-3,5-9,12-14H2,1H3/t17?,18-,19?,20-/m1/s1
• InChIKey: KNDBYSZHAXDZEQ-CQJJOKNBSA-N
• XLogP: 7.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.54
LogP ≤ 5	7.78
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-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene?

The IUPAC name of 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene (CID 20807658) is 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene.

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

The canonical SMILES for 6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene is C=CCOc1ccc2cc([C@@H]3CC[C@@H]4CC(CCC)CCC4C3)c(F)cc2c1F.

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

The InChIKey is KNDBYSZHAXDZEQ-CQJJOKNBSA-N. The full InChI is InChI=1S/C26H32F2O/c1-3-5-17-6-7-19-14-20(9-8-18(19)13-17)22-15-21-10-11-25(29-12-4-2)26(28)23(21)16-24(22)27/h4,10-11,15-20H,2-3,5-9,12-14H2,1H3/t17?,18-,19?,20-/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]-1,7-difluoro-2-prop-2-enoxynaphthalene?

6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene has a molecular weight of 398.54 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 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]-1,7-difluoro-2-prop-2-enoxynaphthalene is sourced from PubChem (CID 20807658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).