[(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate

C16H26O10 — CID 101004356

IUPAC[(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate
SMILESCOCCOCC(=O)O[C@@H]1[C@H](OC(=O)COCCOC)C=CO[C@@H]1CO
InChIInChI=1S/C16H26O10/c1-20-5-7-22-10-14(18)25-12-3-4-24-13(9-17)16(12)26-15(19)11-23-8-6-21-2/h3-4,12-13,16-17H,5-11H2,1-2H3/t12-,13-,16-/m1/s1
InChIKeyQCTRGBXSJOSJQD-XJKCOSOUSA-N
MW378.37 g/mol
LogP-0.96
Rot. Bonds13

About [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate

[(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate (PubChem CID 101004356) has the molecular formula C16H26O10 and a molecular weight of 378.37 g/mol. Its IUPAC name is [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate
PubChem CID101004356
Molecular FormulaC16H26O10
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC Name[(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate
SMILESCOCCOCC(=O)O[C@@H]1[C@H](OC(=O)COCCOC)C=CO[C@@H]1CO
InChIInChI=1S/C16H26O10/c1-20-5-7-22-10-14(18)25-12-3-4-24-13(9-17)16(12)26-15(19)11-23-8-6-21-2/h3-4,12-13,16-17H,5-11H2,1-2H3/t12-,13-,16-/m1/s1
InChIKeyQCTRGBXSJOSJQD-XJKCOSOUSA-N
XLogP-0.96
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate?
The IUPAC name of [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate (CID 101004356) is [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate.
What is the SMILES notation for [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate?
The canonical SMILES for [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate is COCCOCC(=O)O[C@@H]1[C@H](OC(=O)COCCOC)C=CO[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate?
The InChIKey is QCTRGBXSJOSJQD-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H26O10/c1-20-5-7-22-10-14(18)25-12-3-4-24-13(9-17)16(12)26-15(19)11-23-8-6-21-2/h3-4,12-13,16-17H,5-11H2,1-2H3/t12-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate?
[(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate has a molecular weight of 378.37 g/mol, XLogP of -0.96, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)acetyl]oxy-3,4-dihydro-2H-pyran-4-yl] 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 101004356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).