[(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate

C13H15NO4 — CID 102357487

IUPAC[(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate
SMILESCO/N=C1/O[C@H](C)[C@H](OC(C)=O)c2ccccc21
InChIInChI=1S/C13H15NO4/c1-8-12(18-9(2)15)10-6-4-5-7-11(10)13(17-8)14-16-3/h4-8,12H,1-3H3/b14-13+/t8-,12+/m1/s1
InChIKeyCOMHYSMFXQDZOA-JFCVIGHISA-N
MW249.27 g/mol
LogP2.02
Rot. Bonds2

About [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate

[(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate (PubChem CID 102357487) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate.

Molecular Properties

Compound Name[(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate
PubChem CID102357487
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate
SMILESCO/N=C1/O[C@H](C)[C@H](OC(C)=O)c2ccccc21
InChIInChI=1S/C13H15NO4/c1-8-12(18-9(2)15)10-6-4-5-7-11(10)13(17-8)14-16-3/h4-8,12H,1-3H3/b14-13+/t8-,12+/m1/s1
InChIKeyCOMHYSMFXQDZOA-JFCVIGHISA-N
XLogP2.02
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate
CID 57331974
[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate
CID 71745541
[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate
CID 23258787
[(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 87280665
[(1R,2R)-2-chloro-2,3-dihydro-1H-inden-1-yl] acetate
CID 12616569
[(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl] acetate
CID 11961495
(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
CID 149298623
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
[3-(trifluoromethyl)-1H-inden-1-yl] acetate
CID 10610167
[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
CID 10085367
[(1R)-3-nitro-1H-isochromen-1-yl] acetate
CID 175047437
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl] acetate
CID 129391816

Frequently Asked Questions

What is the IUPAC name of [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate?
The IUPAC name of [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate (CID 102357487) is [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate.
What is the SMILES notation for [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate?
The canonical SMILES for [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate is CO/N=C1/O[C@H](C)[C@H](OC(C)=O)c2ccccc21.
What is the InChIKey of [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate?
The InChIKey is COMHYSMFXQDZOA-JFCVIGHISA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-12(18-9(2)15)10-6-4-5-7-11(10)13(17-8)14-16-3/h4-8,12H,1-3H3/b14-13+/t8-,12+/m1/s1.
What are the key properties of [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate?
[(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate has a molecular weight of 249.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R,4R)-1-methoxyimino-3-methyl-3,4-dihydroisochromen-4-yl] acetate is sourced from PubChem (CID 102357487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).