2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium

C24H44O17PY- — CID 159279467

IUPAC2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
SMILESCCCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O.[CH2-]CCCCOC1OC(CC(C(=O)O)C(=O)O)C(O)C(O)C1O.[Y]
InChIInChI=1S/C14H23O9.C10H21O8P.Y/c1-2-3-4-5-22-14-11(17)10(16)9(15)8(23-14)6-7(12(18)19)13(20)21;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16;/h7-11,14-17H,1-6H2,(H,18,19)(H,20,21);6-13H,2-5H2,1H3,(H2,14,15,16);/q-1;;
InChIKeyQGQODDBCFXRCPT-UHFFFAOYSA-N
MW724.48 g/mol
LogP-2.22
Rot. Bonds15

About 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium

2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium (PubChem CID 159279467) has the molecular formula C24H44O17PY- and a molecular weight of 724.48 g/mol. Its IUPAC name is 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium.

Molecular Properties

Compound Name2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
PubChem CID159279467
Molecular FormulaC24H44O17PY-
Molecular Weight724.48 g/mol
Exact Mass724.14
IUPAC Name2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
SMILESCCCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O.[CH2-]CCCCOC1OC(CC(C(=O)O)C(=O)O)C(O)C(O)C1O.[Y]
InChIInChI=1S/C14H23O9.C10H21O8P.Y/c1-2-3-4-5-22-14-11(17)10(16)9(15)8(23-14)6-7(12(18)19)13(20)21;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16;/h7-11,14-17H,1-6H2,(H,18,19)(H,20,21);6-13H,2-5H2,1H3,(H2,14,15,16);/q-1;;
InChIKeyQGQODDBCFXRCPT-UHFFFAOYSA-N
XLogP-2.22
TPSA290.43 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.48
LogP ≤ 5-2.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
CID 66847635
CID 66847635
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid
CID 121392200
2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid
CID 155621126
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium?
The IUPAC name of 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium (CID 159279467) is 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium.
What is the SMILES notation for 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium?
The canonical SMILES for 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium is CCCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O.[CH2-]CCCCOC1OC(CC(C(=O)O)C(=O)O)C(O)C(O)C1O.[Y].
What is the InChIKey of 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium?
The InChIKey is QGQODDBCFXRCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O9.C10H21O8P.Y/c1-2-3-4-5-22-14-11(17)10(16)9(15)8(23-14)6-7(12(18)19)13(20)21;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16;/h7-11,14-17H,1-6H2,(H,18,19)(H,20,21);6-13H,2-5H2,1H3,(H2,14,15,16);/q-1;;.
What are the key properties of 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium?
2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium has a molecular weight of 724.48 g/mol, XLogP of -2.22, 15 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium is sourced from PubChem (CID 159279467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).