[9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate

C28H33F3N2O5 — CID 162589450

About [9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate

[9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate (PubChem CID 162589450) has the molecular formula C28H33F3N2O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is [9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate.

Molecular Properties

• Compound Name: [9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
• PubChem CID: 162589450
• Molecular Formula: C28H33F3N2O5
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.23
• IUPAC Name: [9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
• SMILES: CC(=O)OC1c2nc(C(C)C)c3c(c2C(O)CC1(C)C)C1(CCOCC1)OC3c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C28H33F3N2O5/c1-14(2)22-20-21(19-18(35)12-26(4,5)25(23(19)33-22)37-15(3)34)27(8-10-36-11-9-27)38-24(20)17-7-6-16(13-32-17)28(29,30)31/h6-7,13-14,18,24-25,35H,8-12H2,1-5H3
• InChIKey: LWBGWUDIHXPUPK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate (CID 162589450) is [9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate.

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

The canonical SMILES for [9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate is CC(=O)OC1c2nc(C(C)C)c3c(c2C(O)CC1(C)C)C1(CCOCC1)OC3c1ccc(C(F)(F)F)cn1.

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

The InChIKey is LWBGWUDIHXPUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O5/c1-14(2)22-20-21(19-18(35)12-26(4,5)25(23(19)33-22)37-15(3)34)27(8-10-36-11-9-27)38-24(20)17-7-6-16(13-32-17)28(29,30)31/h6-7,13-14,18,24-25,35H,8-12H2,1-5H3.

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

[9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate has a molecular weight of 534.58 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate is sourced from PubChem (CID 162589450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).