[(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate

C14H21NO6 — CID 14430971

IUPAC[(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
SMILESCOCOC1[C@@H](OC(C)=O)[C@H]2C=C[C@@H]([C@H]1OC(C)=O)N2C
InChIInChI=1S/C14H21NO6/c1-8(16)20-12-10-5-6-11(15(10)3)13(21-9(2)17)14(12)19-7-18-4/h5-6,10-14H,7H2,1-4H3/t10-,11+,12+,13-,14?
InChIKeyRYBXGAMABLTQNJ-PLADLKKGSA-N
MW299.32 g/mol
LogP0.09
Rot. Bonds5

About [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate

[(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate (PubChem CID 14430971) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
PubChem CID14430971
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name[(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
SMILESCOCOC1[C@@H](OC(C)=O)[C@H]2C=C[C@@H]([C@H]1OC(C)=O)N2C
InChIInChI=1S/C14H21NO6/c1-8(16)20-12-10-5-6-11(15(10)3)13(21-9(2)17)14(12)19-7-18-4/h5-6,10-14H,7H2,1-4H3/t10-,11+,12+,13-,14?
InChIKeyRYBXGAMABLTQNJ-PLADLKKGSA-N
XLogP0.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate
CID 11219348
[(6R,7S,8S,8aR)-7,8-diacetyloxy-3,5,6,7,8,8a-hexahydroindolizin-6-yl] acetate
CID 164033119
[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 14430947
[(1S,2R,4S,5R)-3,4-diacetyloxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 101713231

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The IUPAC name of [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate (CID 14430971) is [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate is COCOC1[C@@H](OC(C)=O)[C@H]2C=C[C@@H]([C@H]1OC(C)=O)N2C.
What is the InChIKey of [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The InChIKey is RYBXGAMABLTQNJ-PLADLKKGSA-N. The full InChI is InChI=1S/C14H21NO6/c1-8(16)20-12-10-5-6-11(15(10)3)13(21-9(2)17)14(12)19-7-18-4/h5-6,10-14H,7H2,1-4H3/t10-,11+,12+,13-,14?.
What are the key properties of [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate?
[(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate has a molecular weight of 299.32 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate is sourced from PubChem (CID 14430971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).