2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid

C17H22FNO7S — CID 54658872

About 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid

2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid (PubChem CID 54658872) has the molecular formula C17H22FNO7S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid
• PubChem CID: 54658872
• Molecular Formula: C17H22FNO7S
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.11
• IUPAC Name: 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid
• SMILES: O=C(O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1
• InChI: InChI=1S/C17H22FNO7S/c18-11-1-4-14(5-2-11)27(23,24)19-8-12(20)9-25-10-16-15(19)6-3-13(26-16)7-17(21)22/h1-2,4-5,12-13,15-16,20H,3,6-10H2,(H,21,22)/t12-,13+,15+,16-/m0/s1
• InChIKey: JVBXXOACVQIGOP-XNISGKROSA-N
• XLogP: 0.60
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid?

The IUPAC name of 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid (CID 54658872) is 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid?

The canonical SMILES for 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid is O=C(O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1.

What is the InChIKey of 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid?

The InChIKey is JVBXXOACVQIGOP-XNISGKROSA-N. The full InChI is InChI=1S/C17H22FNO7S/c18-11-1-4-14(5-2-11)27(23,24)19-8-12(20)9-25-10-16-15(19)6-3-13(26-16)7-17(21)22/h1-2,4-5,12-13,15-16,20H,3,6-10H2,(H,21,22)/t12-,13+,15+,16-/m0/s1.

What are the key properties of 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid?

2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid has a molecular weight of 403.43 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid is sourced from PubChem (CID 54658872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).