6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one

C26H24F3N5O7 — CID 170691919

About 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one

6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 170691919) has the molecular formula C26H24F3N5O7 and a molecular weight of 575.50 g/mol. Its IUPAC name is 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one
• PubChem CID: 170691919
• Molecular Formula: C26H24F3N5O7
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.16
• IUPAC Name: 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1C[C@H]1CC(c2ccc3[nH]c(=O)oc3c2)=NO1
• InChI: InChI=1S/C26H24F3N5O7/c1-38-25-20(8-13-7-17(32-41-13)11-2-3-16-19(6-11)40-26(37)30-16)39-21(10-35)24(36)23(25)34-9-18(31-33-34)12-4-14(27)22(29)15(28)5-12/h2-6,9,13,20-21,23-25,35-36H,7-8,10H2,1H3,(H,30,37)/t13-,20-,21-,23+,24+,25+/m1/s1
• InChIKey: LGGHPYIIPQASDI-TYYWKGBRSA-N
• XLogP: 2.06
• TPSA: 157.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one (CID 170691919) is 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1C[C@H]1CC(c2ccc3[nH]c(=O)oc3c2)=NO1.

What is the InChIKey of 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one?

The InChIKey is LGGHPYIIPQASDI-TYYWKGBRSA-N. The full InChI is InChI=1S/C26H24F3N5O7/c1-38-25-20(8-13-7-17(32-41-13)11-2-3-16-19(6-11)40-26(37)30-16)39-21(10-35)24(36)23(25)34-9-18(31-33-34)12-4-14(27)22(29)15(28)5-12/h2-6,9,13,20-21,23-25,35-36H,7-8,10H2,1H3,(H,30,37)/t13-,20-,21-,23+,24+,25+/m1/s1.

What are the key properties of 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one?

6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 575.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 170691919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).