2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C33H38N2O5 — CID 54657692

About 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 54657692) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 54657692
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCc2ccccc2C1
• InChI: InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30+,31+,32-/m1/s1
• InChIKey: HJQSQTAMFLANGO-CDFDACKPSA-N
• XLogP: 4.56
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The IUPAC name of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 54657692) is 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

What is the SMILES notation for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The canonical SMILES for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCc2ccccc2C1.

What is the InChIKey of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The InChIKey is HJQSQTAMFLANGO-CDFDACKPSA-N. The full InChI is InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30+,31+,32-/m1/s1.

What are the key properties of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 542.68 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 54657692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).