(1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C19H28F6O2 — CID 57056329

About (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 57056329) has the molecular formula C19H28F6O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

• Compound Name: (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• PubChem CID: 57056329
• Molecular Formula: C19H28F6O2
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.20
• IUPAC Name: (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• SMILES: CC(CCC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@@H]2[C@H](O)CCC[C@@]12C
• InChI: InChI=1S/C19H28F6O2/c1-12(13-8-9-14-15(26)7-5-10-16(13,14)2)6-3-4-11-17(27,18(20,21)22)19(23,24)25/h4,11-15,26-27H,3,5-10H2,1-2H3/t12?,13-,14-,15-,16+/m1/s1
• InChIKey: HHTUXVYJGHOEQB-ZOSGLXAKSA-N
• XLogP: 5.39
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The IUPAC name of (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 57056329) is (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

What is the SMILES notation for (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The canonical SMILES for (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(CCC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@@H]2[C@H](O)CCC[C@@]12C.

What is the InChIKey of (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The InChIKey is HHTUXVYJGHOEQB-ZOSGLXAKSA-N. The full InChI is InChI=1S/C19H28F6O2/c1-12(13-8-9-14-15(26)7-5-10-16(13,14)2)6-3-4-11-17(27,18(20,21)22)19(23,24)25/h4,11-15,26-27H,3,5-10H2,1-2H3/t12?,13-,14-,15-,16+/m1/s1.

What are the key properties of (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

(1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 402.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 57056329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).