5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile

C30H33F3N2O5 — CID 72679363

About 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile

5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 72679363) has the molecular formula C30H33F3N2O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 72679363
• Molecular Formula: C30H33F3N2O5
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.23
• IUPAC Name: 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)CC(O)c2c(nc(C3CCOCC3)c3c2C2(CCOCC2)OC3c2ccc(C(F)(F)F)c(C#N)c2)C1O
• InChI: InChI=1S/C30H33F3N2O5/c1-28(2)14-20(36)21-23-22(24(35-25(21)27(28)37)16-5-9-38-10-6-16)26(40-29(23)7-11-39-12-8-29)17-3-4-19(30(31,32)33)18(13-17)15-34/h3-4,13,16,20,26-27,36-37H,5-12,14H2,1-2H3
• InChIKey: BRIHAUCTIHGNGF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 104.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile (CID 72679363) is 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)CC(O)c2c(nc(C3CCOCC3)c3c2C2(CCOCC2)OC3c2ccc(C(F)(F)F)c(C#N)c2)C1O.

What is the InChIKey of 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is BRIHAUCTIHGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O5/c1-28(2)14-20(36)21-23-22(24(35-25(21)27(28)37)16-5-9-38-10-6-16)26(40-29(23)7-11-39-12-8-29)17-3-4-19(30(31,32)33)18(13-17)15-34/h3-4,13,16,20,26-27,36-37H,5-12,14H2,1-2H3.

What are the key properties of 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?

5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 558.60 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 72679363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).