methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate

C12H21NO5 — CID 54657482

IUPACmethyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1
InChIInChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1
InChIKeyFKMAUGDURCCEJG-ZRUFSTJUSA-N
MW259.30 g/mol
LogP-0.55
Rot. Bonds2

About methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate

methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate (PubChem CID 54657482) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate
PubChem CID54657482
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1
InChIInChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1
InChIKeyFKMAUGDURCCEJG-ZRUFSTJUSA-N
XLogP-0.55
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate with MolForge

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Related Compounds

2-[(3R,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-[(4-phenoxyphenyl)methyl]acetamide
CID 54658165
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
methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 54658052
methyl 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 54657551
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
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate
CID 124709450
N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine
CID 134828864
2-[(3R,6aS,8S,10aS)-1-(cyclopropylmethyl)-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 54660495
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide
CID 54658534
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
CID 59456505

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate?
The IUPAC name of methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate (CID 54657482) is methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1.
What is the InChIKey of methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate?
The InChIKey is FKMAUGDURCCEJG-ZRUFSTJUSA-N. The full InChI is InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate?
methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate has a molecular weight of 259.30 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate is sourced from PubChem (CID 54657482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).