2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane

C19H38O13 — CID 170595502

IUPAC2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane
SMILESCC.CCOC.COCC(=O)O.C[C@@H]1OC[C@H](OCC(=O)O)CC1OCC(=O)O.O=CO
InChIInChI=1S/C10H16O7.C3H6O3.C3H8O.C2H6.CH2O2/c1-6-8(17-5-10(13)14)2-7(3-15-6)16-4-9(11)12;1-6-2-3(4)5;1-3-4-2;1-2;2-1-3/h6-8H,2-5H2,1H3,(H,11,12)(H,13,14);2H2,1H3,(H,4,5);3H2,1-2H3;1-2H3;1H,(H,2,3)/t6-,7+,8?;;;;/m0..../s1
InChIKeyVKQNXYIQUSYSKX-SXTJJSDFSA-N
MW474.50 g/mol
LogP0.83
Rot. Bonds9

About 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane

2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane (PubChem CID 170595502) has the molecular formula C19H38O13 and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane.

Molecular Properties

Compound Name2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane
PubChem CID170595502
Molecular FormulaC19H38O13
Molecular Weight474.50 g/mol
Exact Mass474.23
IUPAC Name2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane
SMILESCC.CCOC.COCC(=O)O.C[C@@H]1OC[C@H](OCC(=O)O)CC1OCC(=O)O.O=CO
InChIInChI=1S/C10H16O7.C3H6O3.C3H8O.C2H6.CH2O2/c1-6-8(17-5-10(13)14)2-7(3-15-6)16-4-9(11)12;1-6-2-3(4)5;1-3-4-2;1-2;2-1-3/h6-8H,2-5H2,1H3,(H,11,12)(H,13,14);2H2,1H3,(H,4,5);3H2,1-2H3;1-2H3;1H,(H,2,3)/t6-,7+,8?;;;;/m0..../s1
InChIKeyVKQNXYIQUSYSKX-SXTJJSDFSA-N
XLogP0.83
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane with MolForge

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Related Compounds

2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid
CID 170596753
2-[6-(methoxymethyl)-2,5-dimethyloxan-3-yl]oxyacetic acid
CID 166081968
2-methoxyacetic acid;oxaldehydic acid
CID 159112040
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049
2-methoxyacetic acid;titanium
CID 174298740
2-methoxyacetic acid;silver
CID 158784523
2-(4-chloro-2-methylcyclohexyl)oxyacetic acid
CID 5259821
2-methoxyacetic acid;oxalic acid
CID 162328994
2-[3-(methoxymethoxy)cyclodecyl]acetic acid
CID 134457636
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-(1,5-dimethylpyrrolidin-3-yl)oxyacetic acid
CID 154536862

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane?
The IUPAC name of 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane (CID 170595502) is 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane.
What is the SMILES notation for 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane?
The canonical SMILES for 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane is CC.CCOC.COCC(=O)O.C[C@@H]1OC[C@H](OCC(=O)O)CC1OCC(=O)O.O=CO.
What is the InChIKey of 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane?
The InChIKey is VKQNXYIQUSYSKX-SXTJJSDFSA-N. The full InChI is InChI=1S/C10H16O7.C3H6O3.C3H8O.C2H6.CH2O2/c1-6-8(17-5-10(13)14)2-7(3-15-6)16-4-9(11)12;1-6-2-3(4)5;1-3-4-2;1-2;2-1-3/h6-8H,2-5H2,1H3,(H,11,12)(H,13,14);2H2,1H3,(H,4,5);3H2,1-2H3;1-2H3;1H,(H,2,3)/t6-,7+,8?;;;;/m0..../s1.
What are the key properties of 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane?
2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane has a molecular weight of 474.50 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane is sourced from PubChem (CID 170595502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).