7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol

C26H30F3NO4S — CID 162589458

About 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol

7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol (PubChem CID 162589458) has the molecular formula C26H30F3NO4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol.

Molecular Properties

• Compound Name: 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
• PubChem CID: 162589458
• Molecular Formula: C26H30F3NO4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.18
• IUPAC Name: 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
• SMILES: CSOCc1nc2c(c3c1C(c1ccc(C(F)(F)F)cc1)OC31CCOCC1)C(O)CC(C)(C)C2
• InChI: InChI=1S/C26H30F3NO4S/c1-24(2)12-17-20(19(31)13-24)22-21(18(30-17)14-33-35-3)23(34-25(22)8-10-32-11-9-25)15-4-6-16(7-5-15)26(27,28)29/h4-7,19,23,31H,8-14H2,1-3H3
• InChIKey: LFJFGUINPASDNV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 60.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?

The IUPAC name of 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol (CID 162589458) is 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol.

What is the SMILES notation for 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?

The canonical SMILES for 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol is CSOCc1nc2c(c3c1C(c1ccc(C(F)(F)F)cc1)OC31CCOCC1)C(O)CC(C)(C)C2.

What is the InChIKey of 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?

The InChIKey is LFJFGUINPASDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO4S/c1-24(2)12-17-20(19(31)13-24)22-21(18(30-17)14-33-35-3)23(34-25(22)8-10-32-11-9-25)15-4-6-16(7-5-15)26(27,28)29/h4-7,19,23,31H,8-14H2,1-3H3.

What are the key properties of 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?

7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol has a molecular weight of 509.59 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol is sourced from PubChem (CID 162589458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).