2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid

C19H20F3N3O7 — CID 166457279

About 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid

2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid (PubChem CID 166457279) has the molecular formula C19H20F3N3O7 and a molecular weight of 459.38 g/mol. Its IUPAC name is 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid
• PubChem CID: 166457279
• Molecular Formula: C19H20F3N3O7
• Molecular Weight: 459.38 g/mol
• Exact Mass: 459.13
• IUPAC Name: 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid
• SMILES: O=C(O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCO2
• InChI: InChI=1S/C19H20F3N3O7/c20-10-4-9(5-11(21)15(10)22)12-6-25(24-23-12)16-17(29)13(7-26)32-19(2-1-3-31-19)18(16)30-8-14(27)28/h4-6,13,16-18,26,29H,1-3,7-8H2,(H,27,28)/t13-,16+,17+,18-,19+/m1/s1
• InChIKey: CWEIOMSXFMXCNV-DTBDJWGBSA-N
• XLogP: 0.63
• TPSA: 136.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.38
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid?

The IUPAC name of 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid (CID 166457279) is 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid is O=C(O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCO2.

What is the InChIKey of 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid?

The InChIKey is CWEIOMSXFMXCNV-DTBDJWGBSA-N. The full InChI is InChI=1S/C19H20F3N3O7/c20-10-4-9(5-11(21)15(10)22)12-6-25(24-23-12)16-17(29)13(7-26)32-19(2-1-3-31-19)18(16)30-8-14(27)28/h4-6,13,16-18,26,29H,1-3,7-8H2,(H,27,28)/t13-,16+,17+,18-,19+/m1/s1.

What are the key properties of 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid?

2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid has a molecular weight of 459.38 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid is sourced from PubChem (CID 166457279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).