[(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate

C18H23NO6 — CID 10871786

IUPAC[(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(Cc1ccccc1)O2
InChIInChI=1S/C18H23NO6/c1-12(20)22-11-17-18(24-13(2)21)16-8-15(10-23-17)25-19(16)9-14-6-4-3-5-7-14/h3-7,15-18H,8-11H2,1-2H3/t15-,16+,17-,18-/m0/s1
InChIKeyQROGIVJMXNNEHG-MHORFTMASA-N
MW349.38 g/mol
LogP1.45
Rot. Bonds5

About [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate

[(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate (PubChem CID 10871786) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate
PubChem CID10871786
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(Cc1ccccc1)O2
InChIInChI=1S/C18H23NO6/c1-12(20)22-11-17-18(24-13(2)21)16-8-15(10-23-17)25-19(16)9-14-6-4-3-5-7-14/h3-7,15-18H,8-11H2,1-2H3/t15-,16+,17-,18-/m0/s1
InChIKeyQROGIVJMXNNEHG-MHORFTMASA-N
XLogP1.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate with MolForge

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Related Compounds

(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4S,5R,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 383843
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 10861032
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
[(3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11370661
[(3R,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11404453
[(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11738744
(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831
[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
CID 139051609
[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate
CID 139206620
[3,4,5-Triacetyloxy-6-[benzyl(hydroxy)amino]oxan-2-yl]methyl acetate
CID 341150
[2,3-Diacetoxy-3-(5-acetoxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl)propyl] acetate
CID 495905

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate?
The IUPAC name of [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate (CID 10871786) is [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate?
The canonical SMILES for [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate is CC(=O)OC[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(Cc1ccccc1)O2.
What is the InChIKey of [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate?
The InChIKey is QROGIVJMXNNEHG-MHORFTMASA-N. The full InChI is InChI=1S/C18H23NO6/c1-12(20)22-11-17-18(24-13(2)21)16-8-15(10-23-17)25-19(16)9-14-6-4-3-5-7-14/h3-7,15-18H,8-11H2,1-2H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate?
[(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate has a molecular weight of 349.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate is sourced from PubChem (CID 10871786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).