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

C29H32N2O7S — CID 54658905

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

2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide (PubChem CID 54658905) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide
• PubChem CID: 54658905
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide
• SMILES: O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1)Nc1ccccc1
• InChI: InChI=1S/C29H32N2O7S/c32-22-18-31(39(34,35)26-14-11-24(12-15-26)37-23-9-5-2-6-10-23)27-16-13-25(38-28(27)20-36-19-22)17-29(33)30-21-7-3-1-4-8-21/h1-12,14-15,22,25,27-28,32H,13,16-20H2,(H,30,33)/t22-,25+,27+,28-/m0/s1
• InChIKey: YRSHXDMQEMUTHP-CEYYOHNYSA-N
• XLogP: 3.81
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide (CID 54658905) is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1)Nc1ccccc1.

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

The InChIKey is YRSHXDMQEMUTHP-CEYYOHNYSA-N. The full InChI is InChI=1S/C29H32N2O7S/c32-22-18-31(39(34,35)26-14-11-24(12-15-26)37-23-9-5-2-6-10-23)27-16-13-25(38-28(27)20-36-19-22)17-29(33)30-21-7-3-1-4-8-21/h1-12,14-15,22,25,27-28,32H,13,16-20H2,(H,30,33)/t22-,25+,27+,28-/m0/s1.

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

2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide has a molecular weight of 552.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide is sourced from PubChem (CID 54658905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).