2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone

C30H40N2O6S — CID 54659237

IUPAC2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone
SMILESCc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21
InChIInChI=1S/C30H40N2O6S/c1-22-7-5-6-10-29(22)39(35,36)32-19-25(33)20-37-21-28-27(32)12-11-26(38-28)18-30(34)31-15-13-24(14-16-31)17-23-8-3-2-4-9-23/h2-10,24-28,33H,11-21H2,1H3/t25-,26-,27+,28-/m1/s1
InChIKeyXDAOMJCUEDECLD-ZZXHUEHTSA-N
MW556.73 g/mol
LogP3.16
Rot. Bonds6

About 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone

2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone (PubChem CID 54659237) has the molecular formula C30H40N2O6S and a molecular weight of 556.73 g/mol. Its IUPAC name is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone
PubChem CID54659237
Molecular FormulaC30H40N2O6S
Molecular Weight556.73 g/mol
Exact Mass556.26
IUPAC Name2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone
SMILESCc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21
InChIInChI=1S/C30H40N2O6S/c1-22-7-5-6-10-29(22)39(35,36)32-19-25(33)20-37-21-28-27(32)12-11-26(38-28)18-30(34)31-15-13-24(14-16-31)17-23-8-3-2-4-9-23/h2-10,24-28,33H,11-21H2,1H3/t25-,26-,27+,28-/m1/s1
InChIKeyXDAOMJCUEDECLD-ZZXHUEHTSA-N
XLogP3.16
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.73
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
CID 54658550
(3R,6aR,8S,10aR)-8-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658492
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54658039
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone
CID 54657822
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid
CID 54659679
methyl 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-nitrophenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 71723228
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-piperidin-1-ylethanone
CID 54659135
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)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 134829523
2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid
CID 54658872
2-[(3R,6aR,8S,10aR)-1-(2-fluorobenzoyl)-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 54657933
2-[(3R,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-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 54659262

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone (CID 54659237) is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone is Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21.
What is the InChIKey of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone?
The InChIKey is XDAOMJCUEDECLD-ZZXHUEHTSA-N. The full InChI is InChI=1S/C30H40N2O6S/c1-22-7-5-6-10-29(22)39(35,36)32-19-25(33)20-37-21-28-27(32)12-11-26(38-28)18-30(34)31-15-13-24(14-16-31)17-23-8-3-2-4-9-23/h2-10,24-28,33H,11-21H2,1H3/t25-,26-,27+,28-/m1/s1.
What are the key properties of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone?
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone has a molecular weight of 556.73 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone is sourced from PubChem (CID 54659237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).