7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C19H26F6O2 — CID 18381469

About 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 18381469) has the molecular formula C19H26F6O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

• Compound Name: 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• PubChem CID: 18381469
• Molecular Formula: C19H26F6O2
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.18
• IUPAC Name: 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• SMILES: CC12CCCC(O)C1CCC2C1(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C19H26F6O2/c1-15-7-2-4-13(26)12(15)5-6-14(15)16(10-11-16)8-3-9-17(27,18(20,21)22)19(23,24)25/h3,9,12-14,26-27H,2,4-8,10-11H2,1H3/b9-3+
• InChIKey: JVUZZOOAWZGOPN-YCRREMRBSA-N
• XLogP: 5.15
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.40
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The IUPAC name of 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 18381469) is 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

What is the SMILES notation for 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The canonical SMILES for 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC12CCCC(O)C1CCC2C1(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The InChIKey is JVUZZOOAWZGOPN-YCRREMRBSA-N. The full InChI is InChI=1S/C19H26F6O2/c1-15-7-2-4-13(26)12(15)5-6-14(15)16(10-11-16)8-3-9-17(27,18(20,21)22)19(23,24)25/h3,9,12-14,26-27H,2,4-8,10-11H2,1H3/b9-3+.

What are the key properties of 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 400.40 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 18381469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).