[2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C19H27NO5 — CID 58435431

IUPAC[2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILES[H]/N=C(\C)OC1OC(COCc2ccccc2)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C19H27NO5/c1-12-13(2)18(24-15(4)21)19(23-14(3)20)25-17(12)11-22-10-16-8-6-5-7-9-16/h5-9,12-13,17-20H,10-11H2,1-4H3/b20-14+
InChIKeyQUEKKGJJKUYKNC-XSFVSMFZSA-N
MW349.43 g/mol
LogP3.15
Rot. Bonds6

About [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 58435431) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID58435431
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILES[H]/N=C(\C)OC1OC(COCc2ccccc2)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C19H27NO5/c1-12-13(2)18(24-15(4)21)19(23-14(3)20)25-17(12)11-22-10-16-8-6-5-7-9-16/h5-9,12-13,17-20H,10-11H2,1-4H3/b20-14+
InChIKeyQUEKKGJJKUYKNC-XSFVSMFZSA-N
XLogP3.15
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
CID 157314005
[(2R,3R,4S,5S,6R)-2,3-diacetyloxy-5-fluoro-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132566969
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11585555
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2S,3S,5R)-2-[(3R,5S,6S)-5-acetyloxy-6-ethanimidoyloxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90723774
[(2S,4R,5R)-2-[(3R,4S,6S)-2-[[(2S,4S,5S)-3-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxymethyl]-6-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 118551276

Frequently Asked Questions

What is the IUPAC name of [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 58435431) is [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate is [H]/N=C(\C)OC1OC(COCc2ccccc2)C(C)C(C)C1OC(C)=O.
What is the InChIKey of [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is QUEKKGJJKUYKNC-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12-13(2)18(24-15(4)21)19(23-14(3)20)25-17(12)11-22-10-16-8-6-5-7-9-16/h5-9,12-13,17-20H,10-11H2,1-4H3/b20-14+.
What are the key properties of [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 349.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 58435431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).