(2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid

C24H24F3N3O8 — CID 164707955

About (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid

(2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid (PubChem CID 164707955) has the molecular formula C24H24F3N3O8 and a molecular weight of 539.46 g/mol. Its IUPAC name is (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid
• PubChem CID: 164707955
• Molecular Formula: C24H24F3N3O8
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.15
• IUPAC Name: (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid
• SMILES: COc1cccc(CO[C@H](C(=O)O)[C@@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1
• InChI: InChI=1S/C24H24F3N3O8/c1-36-13-4-2-3-11(5-13)10-37-23(24(34)35)22-21(33)19(20(32)17(9-31)38-22)30-8-16(28-29-30)12-6-14(25)18(27)15(26)7-12/h2-8,17,19-23,31-33H,9-10H2,1H3,(H,34,35)/t17?,19-,20-,21?,22+,23-/m0/s1
• InChIKey: RYCLUNWSWOZQQY-MDKPASJWSA-N
• XLogP: 1.06
• TPSA: 156.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid?

The IUPAC name of (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid (CID 164707955) is (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid.

What is the SMILES notation for (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid?

The canonical SMILES for (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid is COc1cccc(CO[C@H](C(=O)O)[C@@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1.

What is the InChIKey of (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid?

The InChIKey is RYCLUNWSWOZQQY-MDKPASJWSA-N. The full InChI is InChI=1S/C24H24F3N3O8/c1-36-13-4-2-3-11(5-13)10-37-23(24(34)35)22-21(33)19(20(32)17(9-31)38-22)30-8-16(28-29-30)12-6-14(25)18(27)15(26)7-12/h2-8,17,19-23,31-33H,9-10H2,1H3,(H,34,35)/t17?,19-,20-,21?,22+,23-/m0/s1.

What are the key properties of (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid?

(2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid has a molecular weight of 539.46 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(3-methoxyphenyl)methoxy]acetic acid is sourced from PubChem (CID 164707955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).