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

C30H40F2O — CID 20807521

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

7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene (PubChem CID 20807521) has the molecular formula C30H40F2O and a molecular weight of 454.65 g/mol. Its IUPAC name is 7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene.

Molecular Properties

• Compound Name: 7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene
• PubChem CID: 20807521
• Molecular Formula: C30H40F2O
• Molecular Weight: 454.65 g/mol
• Exact Mass: 454.30
• IUPAC Name: 7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene
• SMILES: C=CCOc1cc2ccc([C@@H]3CC[C@@H]4CC(CCCCCCC)CCC4C3)cc2c(F)c1F
• InChI: InChI=1S/C30H40F2O/c1-3-5-6-7-8-9-21-10-11-23-18-24(13-12-22(23)17-21)25-14-15-26-20-28(33-16-4-2)30(32)29(31)27(26)19-25/h4,14-15,19-24H,2-3,5-13,16-18H2,1H3/t21?,22-,23?,24-/m1/s1
• InChIKey: GRFDVOYVDXFAAO-UGAUIIJPSA-N
• XLogP: 9.34
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.65
LogP ≤ 5	9.34
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 7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene?

The IUPAC name of 7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene (CID 20807521) is 7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene.

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

The canonical SMILES for 7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene is C=CCOc1cc2ccc([C@@H]3CC[C@@H]4CC(CCCCCCC)CCC4C3)cc2c(F)c1F.

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

The InChIKey is GRFDVOYVDXFAAO-UGAUIIJPSA-N. The full InChI is InChI=1S/C30H40F2O/c1-3-5-6-7-8-9-21-10-11-23-18-24(13-12-22(23)17-21)25-14-15-26-20-28(33-16-4-2)30(32)29(31)27(26)19-25/h4,14-15,19-24H,2-3,5-13,16-18H2,1H3/t21?,22-,23?,24-/m1/s1.

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

7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene has a molecular weight of 454.65 g/mol, XLogP of 9.34, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene is sourced from PubChem (CID 20807521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).