2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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

C22H31ClN2O5 — CID 54660075

About 2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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 54660075) has the molecular formula C22H31ClN2O5 and a molecular weight of 438.95 g/mol. Its IUPAC name is 2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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: 54660075
• Molecular Formula: C22H31ClN2O5
• Molecular Weight: 438.95 g/mol
• Exact Mass: 438.19
• IUPAC Name: 2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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)CN2Cc2cccc(Cl)c2)O1)N1CCOCC1
• InChI: InChI=1S/C22H31ClN2O5/c23-17-3-1-2-16(10-17)12-25-13-18(26)14-29-15-21-20(25)5-4-19(30-21)11-22(27)24-6-8-28-9-7-24/h1-3,10,18-21,26H,4-9,11-15H2/t18-,19+,20-,21+/m0/s1
• InChIKey: YFXNQPQEIIZQIH-JSXRDJHFSA-N
• XLogP: 1.70
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.95
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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 54660075) is 2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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)CN2Cc2cccc(Cl)c2)O1)N1CCOCC1.

What is the InChIKey of 2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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 YFXNQPQEIIZQIH-JSXRDJHFSA-N. The full InChI is InChI=1S/C22H31ClN2O5/c23-17-3-1-2-16(10-17)12-25-13-18(26)14-29-15-21-20(25)5-4-19(30-21)11-22(27)24-6-8-28-9-7-24/h1-3,10,18-21,26H,4-9,11-15H2/t18-,19+,20-,21+/m0/s1.

What are the key properties of 2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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 438.95 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-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 54660075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).