6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol

C24H38F6O3 — CID 90688365

About 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol

6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol (PubChem CID 90688365) has the molecular formula C24H38F6O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol.

Molecular Properties

• Compound Name: 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
• PubChem CID: 90688365
• Molecular Formula: C24H38F6O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.27
• IUPAC Name: 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
• SMILES: CC(C)(O)CCCC(C)(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
• InChI: InChI=1S/C24H38F6O3/c1-19(2,32)11-6-12-20(3,13-7-15-22(33,23(25,26)27)24(28,29)30)18-10-9-16-17(31)8-5-14-21(16,18)4/h7,15-18,31-33H,5-6,8-14H2,1-4H3/t16?,17-,18+,20?,21-/m0/s1
• InChIKey: AFAAKIWRYITJSC-RCHSDXJNSA-N
• XLogP: 6.31
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol?

The IUPAC name of 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol (CID 90688365) is 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol.

What is the SMILES notation for 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol?

The canonical SMILES for 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol is CC(C)(O)CCCC(C)(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C.

What is the InChIKey of 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol?

The InChIKey is AFAAKIWRYITJSC-RCHSDXJNSA-N. The full InChI is InChI=1S/C24H38F6O3/c1-19(2,32)11-6-12-20(3,13-7-15-22(33,23(25,26)27)24(28,29)30)18-10-9-16-17(31)8-5-14-21(16,18)4/h7,15-18,31-33H,5-6,8-14H2,1-4H3/t16?,17-,18+,20?,21-/m0/s1.

What are the key properties of 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol?

6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol has a molecular weight of 488.55 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol is sourced from PubChem (CID 90688365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).