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

C26H42F6O2 — CID 143647477

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

(1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane (PubChem CID 143647477) has the molecular formula C26H42F6O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is (1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane.

Molecular Properties

• Compound Name: (1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane
• PubChem CID: 143647477
• Molecular Formula: C26H42F6O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.31
• IUPAC Name: (1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane
• SMILES: CC.CC(C)CCC[C@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
• InChI: InChI=1S/C24H36F6O2.C2H6/c1-16(2)8-5-12-20(3,13-7-15-22(32,23(25,26)27)24(28,29)30)19-11-10-17-18(31)9-6-14-21(17,19)4;1-2/h16-19,31-32H,5-6,8-14H2,1-4H3;1-2H3/t17?,18-,19+,20+,21-;/m0./s1
• InChIKey: DSBMGDPAZSCGFX-NXFQTHFRSA-N
• XLogP: 7.67
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane (CID 143647477) is (1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane.

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

The canonical SMILES for (1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane is CC.CC(C)CCC[C@](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 (1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane?

The InChIKey is DSBMGDPAZSCGFX-NXFQTHFRSA-N. The full InChI is InChI=1S/C24H36F6O2.C2H6/c1-16(2)8-5-12-20(3,13-7-15-22(32,23(25,26)27)24(28,29)30)19-11-10-17-18(31)9-6-14-21(17,19)4;1-2/h16-19,31-32H,5-6,8-14H2,1-4H3;1-2H3/t17?,18-,19+,20+,21-;/m0./s1.

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

(1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane has a molecular weight of 500.61 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane is sourced from PubChem (CID 143647477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).