[(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate

C13H22O6 — CID 101234063

IUPAC[(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCOCCOCOC[C@@H]1C[C@H](OC(C)=O)C(C)=CO1
InChIInChI=1S/C13H22O6/c1-10-7-18-12(6-13(10)19-11(2)14)8-17-9-16-5-4-15-3/h7,12-13H,4-6,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyPCRUZDLBJLONDI-STQMWFEESA-N
MW274.31 g/mol
LogP1.25
Rot. Bonds8

About [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate

[(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 101234063) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID101234063
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name[(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCOCCOCOC[C@@H]1C[C@H](OC(C)=O)C(C)=CO1
InChIInChI=1S/C13H22O6/c1-10-7-18-12(6-13(10)19-11(2)14)8-17-9-16-5-4-15-3/h7,12-13H,4-6,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyPCRUZDLBJLONDI-STQMWFEESA-N
XLogP1.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate
CID 13481363
[5-(1,3-Dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate
CID 14173484
[1-(1,3-Dioxan-2-yl)-4-methylidenehexan-3-yl] acetate
CID 14173485
[(2S,4S)-2-(methoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 101234062
[(2R,3S)-2-(methoxymethoxymethyl)-4-methyl-2,3-dihydrofuran-3-yl] butanoate
CID 134895801
2-(6-Methylhept-6-enoxymethoxy)prop-2-enyl acetate
CID 20770073
[10-(3-Acetyloxybut-1-en-2-yloxymethoxy)-3-methylidenedecan-2-yl] acetate
CID 23524665
[(3R,5R)-2-acetyloxy-5-ethyl-4-methylideneoxolan-3-yl] acetate
CID 69949936
(4-methoxy-2-propoxy-3,4-dihydro-2H-pyran-5-yl) acetate
CID 70879961
[(4R,6R)-2,3-diacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 132120385
[(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate
CID 153373190
[(2R,3S,4R)-3-acetyloxy-4-(methoxymethoxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 10084705

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate (CID 101234063) is [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate is COCCOCOC[C@@H]1C[C@H](OC(C)=O)C(C)=CO1.
What is the InChIKey of [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is PCRUZDLBJLONDI-STQMWFEESA-N. The full InChI is InChI=1S/C13H22O6/c1-10-7-18-12(6-13(10)19-11(2)14)8-17-9-16-5-4-15-3/h7,12-13H,4-6,8-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 274.31 g/mol, XLogP of 1.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(2-methoxyethoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 101234063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).