2-[(3R,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-methylacetamide

C24H30N2O7S — CID 54659285

About 2-[(3R,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-methylacetamide

2-[(3R,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-methylacetamide (PubChem CID 54659285) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[(3R,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-methylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,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-methylacetamide
• PubChem CID: 54659285
• Molecular Formula: C24H30N2O7S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.18
• IUPAC Name: 2-[(3R,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-methylacetamide
• SMILES: CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1
• InChI: InChI=1S/C24H30N2O7S/c1-25-24(28)13-20-9-12-22-23(33-20)16-31-15-17(27)14-26(22)34(29,30)21-10-7-19(8-11-21)32-18-5-3-2-4-6-18/h2-8,10-11,17,20,22-23,27H,9,12-16H2,1H3,(H,25,28)/t17-,20-,22-,23+/m1/s1
• InChIKey: PKVOTGPMOVCIKP-TYFWRSTJSA-N
• XLogP: 1.91
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,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-methylacetamide?

The IUPAC name of 2-[(3R,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-methylacetamide (CID 54659285) is 2-[(3R,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-methylacetamide.

What is the SMILES notation for 2-[(3R,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-methylacetamide?

The canonical SMILES for 2-[(3R,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-methylacetamide is CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1.

What is the InChIKey of 2-[(3R,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-methylacetamide?

The InChIKey is PKVOTGPMOVCIKP-TYFWRSTJSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-25-24(28)13-20-9-12-22-23(33-20)16-31-15-17(27)14-26(22)34(29,30)21-10-7-19(8-11-21)32-18-5-3-2-4-6-18/h2-8,10-11,17,20,22-23,27H,9,12-16H2,1H3,(H,25,28)/t17-,20-,22-,23+/m1/s1.

What are the key properties of 2-[(3R,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-methylacetamide?

2-[(3R,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-methylacetamide has a molecular weight of 490.58 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,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-methylacetamide is sourced from PubChem (CID 54659285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).