(4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C23H30F2O — CID 90721636

About (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 90721636) has the molecular formula C23H30F2O and a molecular weight of 360.49 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 90721636
• Molecular Formula: C23H30F2O
• Molecular Weight: 360.49 g/mol
• Exact Mass: 360.23
• IUPAC Name: (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CC=CCOc1c(F)cc(C2CC[C@@H]3C[C@H](C=CC)CC[C@@H]3C2)cc1F
• InChI: InChI=1S/C23H30F2O/c1-3-5-11-26-23-21(24)14-20(15-22(23)25)19-10-9-17-12-16(6-4-2)7-8-18(17)13-19/h3-6,14-19H,7-13H2,1-2H3/t16-,17-,18-,19?/m1/s1
• InChIKey: WHLYXHKBNXLQLY-SLZIBOOSSA-N
• XLogP: 6.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.49
LogP ≤ 5	6.80
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 (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 90721636) is (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CC=CCOc1c(F)cc(C2CC[C@@H]3C[C@H](C=CC)CC[C@@H]3C2)cc1F.

What is the InChIKey of (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is WHLYXHKBNXLQLY-SLZIBOOSSA-N. The full InChI is InChI=1S/C23H30F2O/c1-3-5-11-26-23-21(24)14-20(15-22(23)25)19-10-9-17-12-16(6-4-2)7-8-18(17)13-19/h3-6,14-19H,7-13H2,1-2H3/t16-,17-,18-,19?/m1/s1.

What are the key properties of (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 360.49 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 90721636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).