2-[(3R,6aR,8R,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 118284637

IUPAC2-[(3R,6aR,8R,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
SMILESO=C(C[C@H]1CC[C@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCc2ccccc2C1
InChIInChI=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
InChIKeyHJQSQTAMFLANGO-WBRFVXMESA-N
MW542.68 g/mol
LogP4.56
Rot. Bonds6

About 2-[(3R,6aR,8R,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,6aR,8R,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 118284637) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[(3R,6aR,8R,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 Name2-[(3R,6aR,8R,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 CID118284637
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name2-[(3R,6aR,8R,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
SMILESO=C(C[C@H]1CC[C@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCc2ccccc2C1
InChIInChI=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
InChIKeyHJQSQTAMFLANGO-WBRFVXMESA-N
XLogP4.56
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,6aR,8R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8R,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,6aR,8R,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 118284637) is 2-[(3R,6aR,8R,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,6aR,8R,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,6aR,8R,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,6aR,8R,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-WBRFVXMESA-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,6aR,8R,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,6aR,8R,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,6aR,8R,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 118284637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).