2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

C25H29F3INO2S — CID 162560786

About 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (PubChem CID 162560786) has the molecular formula C25H29F3INO2S and a molecular weight of 591.48 g/mol. Its IUPAC name is 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

Molecular Properties

• Compound Name: 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
• PubChem CID: 162560786
• Molecular Formula: C25H29F3INO2S
• Molecular Weight: 591.48 g/mol
• Exact Mass: 591.09
• IUPAC Name: 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
• SMILES: CC(C)c1nc2c(c3c1C(c1ccc(C(F)(F)F)s1)OC31CCCC1I)C(O)CC(C)(C)C2
• InChI: InChI=1S/C25H29F3INO2S/c1-12(2)21-19-20(18-13(30-21)10-23(3,4)11-14(18)31)24(9-5-6-16(24)29)32-22(19)15-7-8-17(33-15)25(26,27)28/h7-8,12,14,16,22,31H,5-6,9-11H2,1-4H3
• InChIKey: YEHVTQHURLHVFV-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The IUPAC name of 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 162560786) is 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

What is the SMILES notation for 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The canonical SMILES for 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is CC(C)c1nc2c(c3c1C(c1ccc(C(F)(F)F)s1)OC31CCCC1I)C(O)CC(C)(C)C2.

What is the InChIKey of 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The InChIKey is YEHVTQHURLHVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3INO2S/c1-12(2)21-19-20(18-13(30-21)10-23(3,4)11-14(18)31)24(9-5-6-16(24)29)32-22(19)15-7-8-17(33-15)25(26,27)28/h7-8,12,14,16,22,31H,5-6,9-11H2,1-4H3.

What are the key properties of 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol has a molecular weight of 591.48 g/mol, XLogP of 7.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is sourced from PubChem (CID 162560786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).