(1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol

C28H50F6O3 — CID 143298703

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

(1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol (PubChem CID 143298703) has the molecular formula C28H50F6O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol.

Molecular Properties

• Compound Name: (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol
• PubChem CID: 143298703
• Molecular Formula: C28H50F6O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.37
• IUPAC Name: (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol
• SMILES: CC.CC(C)(C)CCC[C@@](C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(O)CCCC21C.CO
• InChI: InChI=1S/C25H40F6O2.C2H6.CH4O/c1-20(2,3)12-7-13-21(4,14-8-16-23(33,24(26,27)28)25(29,30)31)19-11-10-17-18(32)9-6-15-22(17,19)5;2*1-2/h8,16-19,32-33H,6-7,9-15H2,1-5H3;1-2H3;2H,1H3/b16-8-;;/t17?,18?,19-,21+,22?;;/m1../s1
• InChIKey: IVYHFZYZYRPBBR-TYWOTRGHSA-N
• XLogP: 8.22
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	8.22
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 (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol?

The IUPAC name of (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol (CID 143298703) is (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol.

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

The canonical SMILES for (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol is CC.CC(C)(C)CCC[C@@](C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(O)CCCC21C.CO.

What is the InChIKey of (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol?

The InChIKey is IVYHFZYZYRPBBR-TYWOTRGHSA-N. The full InChI is InChI=1S/C25H40F6O2.C2H6.CH4O/c1-20(2,3)12-7-13-21(4,14-8-16-23(33,24(26,27)28)25(29,30)31)19-11-10-17-18(32)9-6-15-22(17,19)5;2*1-2/h8,16-19,32-33H,6-7,9-15H2,1-5H3;1-2H3;2H,1H3/b16-8-;;/t17?,18?,19-,21+,22?;;/m1../s1.

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

(1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol has a molecular weight of 548.69 g/mol, XLogP of 8.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol is sourced from PubChem (CID 143298703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).