2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide

C25H38N2O6S — CID 54659579

IUPAC2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCC4CCCCC4)CC[C@H]32)cc1
InChIInChI=1S/C25H38N2O6S/c1-18-7-10-22(11-8-18)34(30,31)27-15-20(28)16-32-17-24-23(27)12-9-21(33-24)13-25(29)26-14-19-5-3-2-4-6-19/h7-8,10-11,19-21,23-24,28H,2-6,9,12-17H2,1H3,(H,26,29)/t20-,21-,23-,24+/m1/s1
InChIKeySAYNGBVDCYLSDA-KOVSNXQUSA-N
MW494.65 g/mol
LogP2.38
Rot. Bonds6

About 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide

2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide (PubChem CID 54659579) has the molecular formula C25H38N2O6S and a molecular weight of 494.65 g/mol. Its IUPAC name is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
PubChem CID54659579
Molecular FormulaC25H38N2O6S
Molecular Weight494.65 g/mol
Exact Mass494.25
IUPAC Name2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCC4CCCCC4)CC[C@H]32)cc1
InChIInChI=1S/C25H38N2O6S/c1-18-7-10-22(11-8-18)34(30,31)27-15-20(28)16-32-17-24-23(27)12-9-21(33-24)13-25(29)26-14-19-5-3-2-4-6-19/h7-8,10-11,19-21,23-24,28H,2-6,9,12-17H2,1H3,(H,26,29)/t20-,21-,23-,24+/m1/s1
InChIKeySAYNGBVDCYLSDA-KOVSNXQUSA-N
XLogP2.38
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3R,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]-N-(cyclopropylmethyl)acetamide
CID 134829541
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide
CID 54659285
2-[(3R,6aR,8R,10aR)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54659361
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54658108
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54659479
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54658175
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide
CID 54658905
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,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
CID 54657743
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54660384
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
2-[(3R,6aR,8R,10aR)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54659852

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide (CID 54659579) is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide is Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCC4CCCCC4)CC[C@H]32)cc1.
What is the InChIKey of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The InChIKey is SAYNGBVDCYLSDA-KOVSNXQUSA-N. The full InChI is InChI=1S/C25H38N2O6S/c1-18-7-10-22(11-8-18)34(30,31)27-15-20(28)16-32-17-24-23(27)12-9-21(33-24)13-25(29)26-14-19-5-3-2-4-6-19/h7-8,10-11,19-21,23-24,28H,2-6,9,12-17H2,1H3,(H,26,29)/t20-,21-,23-,24+/m1/s1.
What are the key properties of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 494.65 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 54659579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).