2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone

C22H30N2O6 — CID 54658433

About 2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone

2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone (PubChem CID 54658433) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone
• PubChem CID: 54658433
• Molecular Formula: C22H30N2O6
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.21
• IUPAC Name: 2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone
• SMILES: O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1
• InChI: InChI=1S/C22H30N2O6/c25-17-13-24(22(27)16-4-2-1-3-5-16)19-7-6-18(30-20(19)15-29-14-17)12-21(26)23-8-10-28-11-9-23/h1-5,17-20,25H,6-15H2/t17-,18+,19+,20-/m0/s1
• InChIKey: XCSHMSNLVXPSCE-NMLBUPMWSA-N
• XLogP: 0.69
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone (CID 54658433) is 2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone.

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

The canonical SMILES for 2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1.

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

The InChIKey is XCSHMSNLVXPSCE-NMLBUPMWSA-N. The full InChI is InChI=1S/C22H30N2O6/c25-17-13-24(22(27)16-4-2-1-3-5-16)19-7-6-18(30-20(19)15-29-14-17)12-21(26)23-8-10-28-11-9-23/h1-5,17-20,25H,6-15H2/t17-,18+,19+,20-/m0/s1.

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

2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone has a molecular weight of 418.49 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 54658433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).