2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc

C43H76NO14Zn+ — CID 158982746

IUPAC2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc
SMILESCCC1C(COCC(=O)O)OC(COCC2C(COCC(=O)O)OC(COC)C(O)C2O)C(O)C1O.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Zn]
InChIInChI=1S/C22H38O14.C21H38N.Zn/c1-3-11-13(6-33-9-17(23)24)35-16(22(30)19(11)27)8-32-4-12-14(7-34-10-18(25)26)36-15(5-31-2)21(29)20(12)28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h11-16,19-22,27-30H,3-10H2,1-2H3,(H,23,24)(H,25,26);15,17-18,20-21H,2-14,16,19H2,1H3;/q;+1;
InChIKeyDIEBZWVOPMYTNN-UHFFFAOYSA-N
MW896.46 g/mol
LogP3.93
Rot. Bonds30

About 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc

2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc (PubChem CID 158982746) has the molecular formula C43H76NO14Zn+ and a molecular weight of 896.46 g/mol. Its IUPAC name is 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc.

Molecular Properties

Compound Name2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc
PubChem CID158982746
Molecular FormulaC43H76NO14Zn+
Molecular Weight896.46 g/mol
Exact Mass894.46
IUPAC Name2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc
SMILESCCC1C(COCC(=O)O)OC(COCC2C(COCC(=O)O)OC(COC)C(O)C2O)C(O)C1O.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Zn]
InChIInChI=1S/C22H38O14.C21H38N.Zn/c1-3-11-13(6-33-9-17(23)24)35-16(22(30)19(11)27)8-32-4-12-14(7-34-10-18(25)26)36-15(5-31-2)21(29)20(12)28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h11-16,19-22,27-30H,3-10H2,1-2H3,(H,23,24)(H,25,26);15,17-18,20-21H,2-14,16,19H2,1H3;/q;+1;
InChIKeyDIEBZWVOPMYTNN-UHFFFAOYSA-N
XLogP3.93
TPSA214.78 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.46
LogP ≤ 53.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc?
The IUPAC name of 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc (CID 158982746) is 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc.
What is the SMILES notation for 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc?
The canonical SMILES for 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc is CCC1C(COCC(=O)O)OC(COCC2C(COCC(=O)O)OC(COC)C(O)C2O)C(O)C1O.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Zn].
What is the InChIKey of 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc?
The InChIKey is DIEBZWVOPMYTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O14.C21H38N.Zn/c1-3-11-13(6-33-9-17(23)24)35-16(22(30)19(11)27)8-32-4-12-14(7-34-10-18(25)26)36-15(5-31-2)21(29)20(12)28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h11-16,19-22,27-30H,3-10H2,1-2H3,(H,23,24)(H,25,26);15,17-18,20-21H,2-14,16,19H2,1H3;/q;+1;.
What are the key properties of 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc?
2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc has a molecular weight of 896.46 g/mol, XLogP of 3.93, 30 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc is sourced from PubChem (CID 158982746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).