(7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C24H39F3O3 — CID 71021053

About (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 71021053) has the molecular formula C24H39F3O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

• Compound Name: (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• PubChem CID: 71021053
• Molecular Formula: C24H39F3O3
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.29
• IUPAC Name: (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• SMILES: CC(C)(O)CCC[C@](C)(C/C=C/C(C)(O)C(F)(F)F)C1CCC2C(=O)CCC[C@@]21C
• InChI: InChI=1S/C24H39F3O3/c1-20(2,29)12-7-13-21(3,14-8-16-23(5,30)24(25,26)27)19-11-10-17-18(28)9-6-15-22(17,19)4/h8,16-17,19,29-30H,6-7,9-15H2,1-5H3/b16-8+/t17?,19?,21-,22+,23?/m1/s1
• InChIKey: RKSRVEJDZPTSIA-CXKGTTNUSA-N
• XLogP: 5.98
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
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 (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The IUPAC name of (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 71021053) is (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

What is the SMILES notation for (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The canonical SMILES for (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(O)CCC[C@](C)(C/C=C/C(C)(O)C(F)(F)F)C1CCC2C(=O)CCC[C@@]21C.

What is the InChIKey of (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The InChIKey is RKSRVEJDZPTSIA-CXKGTTNUSA-N. The full InChI is InChI=1S/C24H39F3O3/c1-20(2,29)12-7-13-21(3,14-8-16-23(5,30)24(25,26)27)19-11-10-17-18(28)9-6-15-22(17,19)4/h8,16-17,19,29-30H,6-7,9-15H2,1-5H3/b16-8+/t17?,19?,21-,22+,23?/m1/s1.

What are the key properties of (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

(7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 432.57 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 71021053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).