8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)

C19H24F6N2O8S — CID 155854318

About 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)

8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854318) has the molecular formula C19H24F6N2O8S and a molecular weight of 554.46 g/mol. Its IUPAC name is 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854318
• Molecular Formula: C19H24F6N2O8S
• Molecular Weight: 554.46 g/mol
• Exact Mass: 554.12
• IUPAC Name: 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1CCS(=O)(=O)C12CN(Cc1cccnc1OC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N2O4S.2C2HF3O2/c1-20-9-13-5-7-22(18,19)15(13)10-17(11-15)8-12-4-3-6-16-14(12)21-2;2*3-2(4,5)1(6)7/h3-4,6,13H,5,7-11H2,1-2H3;2*(H,6,7)
• InChIKey: RSTBMDVZBDMAQG-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 143.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155854318) is 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) is COCC1CCS(=O)(=O)C12CN(Cc1cccnc1OC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RSTBMDVZBDMAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.2C2HF3O2/c1-20-9-13-5-7-22(18,19)15(13)10-17(11-15)8-12-4-3-6-16-14(12)21-2;2*3-2(4,5)1(6)7/h3-4,6,13H,5,7-11H2,1-2H3;2*(H,6,7).

What are the key properties of 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)?

8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).