(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane

C26H40F6O2 — CID 143647405

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

(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane (PubChem CID 143647405) has the molecular formula C26H40F6O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane.

Molecular Properties

• Compound Name: (1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
• PubChem CID: 143647405
• Molecular Formula: C26H40F6O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.29
• IUPAC Name: (1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
• SMILES: CC.CC(C)CCC[C@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(=O)CCC[C@@]21C
• InChI: InChI=1S/C24H34F6O2.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/h16-17,19,32H,5-6,8-14H2,1-4H3;1-2H3/t17?,19-,20-,21+;/m1./s1
• InChIKey: DVPYCGGXIANCKN-ZSYUMHBFSA-N
• XLogP: 7.88
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
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,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?

The IUPAC name of (1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane (CID 143647405) is (1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane.

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

The canonical SMILES for (1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane is CC.CC(C)CCC[C@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(=O)CCC[C@@]21C.

What is the InChIKey of (1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?

The InChIKey is DVPYCGGXIANCKN-ZSYUMHBFSA-N. The full InChI is InChI=1S/C24H34F6O2.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/h16-17,19,32H,5-6,8-14H2,1-4H3;1-2H3/t17?,19-,20-,21+;/m1./s1.

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

(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane has a molecular weight of 498.59 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane is sourced from PubChem (CID 143647405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).