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

C25H30N2O8S — CID 54659852

IUPAC2-[(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
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H30N2O8S/c28-18-13-27(36(30,31)20-4-2-1-3-5-20)21-8-7-19(35-24(21)15-32-14-18)11-25(29)26-12-17-6-9-22-23(10-17)34-16-33-22/h1-6,9-10,18-19,21,24,28H,7-8,11-16H2,(H,26,29)/t18-,19-,21-,24+/m1/s1
InChIKeyKBUZLYCMRCBKLA-ZRXZBVFWSA-N
MW518.59 g/mol
LogP1.42
Rot. Bonds6

About 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

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 (PubChem CID 54659852) has the molecular formula C25H30N2O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54659852
Molecular FormulaC25H30N2O8S
Molecular Weight518.59 g/mol
Exact Mass518.17
IUPAC Name2-[(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
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H30N2O8S/c28-18-13-27(36(30,31)20-4-2-1-3-5-20)21-8-7-19(35-24(21)15-32-14-18)11-25(29)26-12-17-6-9-22-23(10-17)34-16-33-22/h1-6,9-10,18-19,21,24,28H,7-8,11-16H2,(H,26,29)/t18-,19-,21-,24+/m1/s1
InChIKeyKBUZLYCMRCBKLA-ZRXZBVFWSA-N
XLogP1.42
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54657586
2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54657588
2-[(3S,6aS,8S,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]-N-phenylacetamide
CID 54660428
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-[(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,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 54657650
2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 134829512
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)-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)-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]-N-(4-phenylphenyl)acetamide
CID 54657609
2-[(3R,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]-N-(4-phenylphenyl)acetamide
CID 54657604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is KBUZLYCMRCBKLA-ZRXZBVFWSA-N. The full InChI is InChI=1S/C25H30N2O8S/c28-18-13-27(36(30,31)20-4-2-1-3-5-20)21-8-7-19(35-24(21)15-32-14-18)11-25(29)26-12-17-6-9-22-23(10-17)34-16-33-22/h1-6,9-10,18-19,21,24,28H,7-8,11-16H2,(H,26,29)/t18-,19-,21-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.59 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54659852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).