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

C19H24F6O2 — CID 90986213

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

(3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 90986213) has the molecular formula C19H24F6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is (3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

• Compound Name: (3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
• PubChem CID: 90986213
• Molecular Formula: C19H24F6O2
• Molecular Weight: 398.39 g/mol
• Exact Mass: 398.17
• IUPAC Name: (3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
• SMILES: C[C@@]12CCC[C@H](O)[C@@H]1CC=C2C1(CC=CC(O)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C19H24F6O2/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/h3,6,9,12-13,26-27H,2,4-5,7-8,10-11H2,1H3/t12-,13-,15+/m0/s1
• InChIKey: FIISDHRFOHWJJN-KCQAQPDRSA-N
• XLogP: 5.07
• 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	398.39
LogP ≤ 5	5.07
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 (3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol?

The IUPAC name of (3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 90986213) is (3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol.

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

The canonical SMILES for (3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@@]12CCC[C@H](O)[C@@H]1CC=C2C1(CC=CC(O)(C(F)(F)F)C(F)(F)F)CC1.

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

The InChIKey is FIISDHRFOHWJJN-KCQAQPDRSA-N. The full InChI is InChI=1S/C19H24F6O2/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/h3,6,9,12-13,26-27H,2,4-5,7-8,10-11H2,1H3/t12-,13-,15+/m0/s1.

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

(3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 398.39 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 90986213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).