2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone

C28H36N2O6 — CID 54660197

IUPAC2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCOCC1
InChIInChI=1S/C28H36N2O6/c31-22-18-30(17-21-6-8-24(9-7-21)35-23-4-2-1-3-5-23)26-11-10-25(36-27(26)20-34-19-22)16-28(32)29-12-14-33-15-13-29/h1-9,22,25-27,31H,10-20H2/t22-,25+,26-,27+/m1/s1
InChIKeyMHHGGSJJSYEMDJ-CYRJMILMSA-N
MW496.60 g/mol
LogP2.84
Rot. Bonds6

About 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone

2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone (PubChem CID 54660197) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone
PubChem CID54660197
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCOCC1
InChIInChI=1S/C28H36N2O6/c31-22-18-30(17-21-6-8-24(9-7-21)35-23-4-2-1-3-5-23)26-11-10-25(36-27(26)20-34-19-22)16-28(32)29-12-14-33-15-13-29/h1-9,22,25-27,31H,10-20H2/t22-,25+,26-,27+/m1/s1
InChIKeyMHHGGSJJSYEMDJ-CYRJMILMSA-N
XLogP2.84
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[(3R,6aR,8R,10aR)-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-morpholin-4-ylethanone
CID 54660199
2-[(3S,6aR,8R,10aR)-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-(4-phenylpiperazin-1-yl)ethanone
CID 54658686
2-[(3R,6aR,8S,10aR)-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-(4-methylpiperazin-1-yl)ethanone
CID 54659593
2-[(3R,6aS,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-(4-methylpiperazin-1-yl)ethanone
CID 54659590
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
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
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
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone
CID 54657585
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
2-[(3R,6aR,8S,10aR)-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]-N-(1,3-thiazol-2-yl)acetamide
CID 54658437
2-[(3R,6aR,8S,10aR)-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-(4-methylpiperazin-1-yl)ethanone
CID 54659524
2-[(3S,6aS,8R,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 54659577

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone (CID 54660197) is 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone is O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCOCC1.
What is the InChIKey of 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone?
The InChIKey is MHHGGSJJSYEMDJ-CYRJMILMSA-N. The full InChI is InChI=1S/C28H36N2O6/c31-22-18-30(17-21-6-8-24(9-7-21)35-23-4-2-1-3-5-23)26-11-10-25(36-27(26)20-34-19-22)16-28(32)29-12-14-33-15-13-29/h1-9,22,25-27,31H,10-20H2/t22-,25+,26-,27+/m1/s1.
What are the key properties of 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone?
2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone has a molecular weight of 496.60 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8S,10aR)-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-morpholin-4-ylethanone is sourced from PubChem (CID 54660197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).