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

C27H31F3INO2 — CID 162589488

About 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (PubChem CID 162589488) has the molecular formula C27H31F3INO2 and a molecular weight of 585.45 g/mol. Its IUPAC name is 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
• PubChem CID: 162589488
• Molecular Formula: C27H31F3INO2
• Molecular Weight: 585.45 g/mol
• Exact Mass: 585.14
• IUPAC Name: 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
• SMILES: CC(C)c1nc2c(c3c1C(c1cccc(C(F)(F)F)c1)OC31CCCC1I)C(O)CC(C)(C)C2
• InChI: InChI=1S/C27H31F3INO2/c1-14(2)23-21-22(20-17(32-23)12-25(3,4)13-18(20)33)26(10-6-9-19(26)31)34-24(21)15-7-5-8-16(11-15)27(28,29)30/h5,7-8,11,14,18-19,24,33H,6,9-10,12-13H2,1-4H3
• InChIKey: LOBLIAUVKVGNAN-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 162589488) is 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is CC(C)c1nc2c(c3c1C(c1cccc(C(F)(F)F)c1)OC31CCCC1I)C(O)CC(C)(C)C2.

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

The InChIKey is LOBLIAUVKVGNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3INO2/c1-14(2)23-21-22(20-17(32-23)12-25(3,4)13-18(20)33)26(10-6-9-19(26)31)34-24(21)15-7-5-8-16(11-15)27(28,29)30/h5,7-8,11,14,18-19,24,33H,6,9-10,12-13H2,1-4H3.

What are the key properties of 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol has a molecular weight of 585.45 g/mol, XLogP of 7.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is sourced from PubChem (CID 162589488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).