[(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C12H17NO7 — CID 10859125

IUPAC[(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C12H17NO7/c1-5(14)13-9-8-4-17-12(20-8)11(19-7(3)16)10(9)18-6(2)15/h8-12H,4H2,1-3H3,(H,13,14)/t8-,9-,10-,11+,12-/m1/s1
InChIKeyYGDLFELDBWXUFB-PZWNZHSQSA-N
MW287.27 g/mol
LogP-0.89
Rot. Bonds3

About [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 10859125) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID10859125
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name[(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C12H17NO7/c1-5(14)13-9-8-4-17-12(20-8)11(19-7(3)16)10(9)18-6(2)15/h8-12H,4H2,1-3H3,(H,13,14)/t8-,9-,10-,11+,12-/m1/s1
InChIKeyYGDLFELDBWXUFB-PZWNZHSQSA-N
XLogP-0.89
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 10859125) is [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC[C@H]1O2.
What is the InChIKey of [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is YGDLFELDBWXUFB-PZWNZHSQSA-N. The full InChI is InChI=1S/C12H17NO7/c1-5(14)13-9-8-4-17-12(20-8)11(19-7(3)16)10(9)18-6(2)15/h8-12H,4H2,1-3H3,(H,13,14)/t8-,9-,10-,11+,12-/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
[(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 287.27 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 10859125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).