(5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C26H40FNO4S — CID 172469426

About (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 172469426) has the molecular formula C26H40FNO4S and a molecular weight of 481.70 g/mol. Its IUPAC name is (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

• Compound Name: (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
• PubChem CID: 172469426
• Molecular Formula: C26H40FNO4S
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.27
• IUPAC Name: (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
• SMILES: CCCCCCCCCCCCS[C@@H]1[C@H]([C@H]([C@@H]([C@@H]2N1C(=O)OC2)O)OCC3=CC=CC=C3)F
• InChI: InChI=1S/C26H40FNO4S/c1-2-3-4-5-6-7-8-9-10-14-17-33-25-22(27)24(31-18-20-15-12-11-13-16-20)23(29)21-19-32-26(30)28(21)25/h11-13,15-16,21-25,29H,2-10,14,17-19H2,1H3/t21-,22+,23-,24-,25-/m1/s1
• InChIKey: IYDNOXPOUCRDES-QERLCLQCSA-N
• XLogP: 7.30
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: 562

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?

The IUPAC name of (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 172469426) is (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

What is the SMILES notation for (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?

The canonical SMILES for (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CCCCCCCCCCCCS[C@@H]1[C@H]([C@H]([C@@H]([C@@H]2N1C(=O)OC2)O)OCC3=CC=CC=C3)F.

What is the InChIKey of (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?

The InChIKey is IYDNOXPOUCRDES-QERLCLQCSA-N. The full InChI is InChI=1S/C26H40FNO4S/c1-2-3-4-5-6-7-8-9-10-14-17-33-25-22(27)24(31-18-20-15-12-11-13-16-20)23(29)21-19-32-26(30)28(21)25/h11-13,15-16,21-25,29H,2-10,14,17-19H2,1H3/t21-,22+,23-,24-,25-/m1/s1.

What are the key properties of (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?

(5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 481.70 g/mol, XLogP of 7.30, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 172469426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).