2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid

C24H26O26 — CID 138634721

IUPAC2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid
SMILESO=C(CC(O)C(=O)O)OC(=O)CC(O)(CC(=O)OC(C(=O)O)C(OC(=O)CC(O)(CC(=O)OC(=O)CC(O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C24H26O26/c25-7(17(33)34)1-9(27)47-11(29)3-23(45,21(41)42)5-13(31)49-15(19(37)38)16(20(39)40)50-14(32)6-24(46,22(43)44)4-12(30)48-10(28)2-8(26)18(35)36/h7-8,15-16,25-26,45-46H,1-6H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyROOMMANJEXYEMU-UHFFFAOYSA-N
MW730.45 g/mol
LogP-6.02
Rot. Bonds21

About 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid

2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid (PubChem CID 138634721) has the molecular formula C24H26O26 and a molecular weight of 730.45 g/mol. Its IUPAC name is 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid
PubChem CID138634721
Molecular FormulaC24H26O26
Molecular Weight730.45 g/mol
Exact Mass730.07
IUPAC Name2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid
SMILESO=C(CC(O)C(=O)O)OC(=O)CC(O)(CC(=O)OC(C(=O)O)C(OC(=O)CC(O)(CC(=O)OC(=O)CC(O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C24H26O26/c25-7(17(33)34)1-9(27)47-11(29)3-23(45,21(41)42)5-13(31)49-15(19(37)38)16(20(39)40)50-14(32)6-24(46,22(43)44)4-12(30)48-10(28)2-8(26)18(35)36/h7-8,15-16,25-26,45-46H,1-6H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyROOMMANJEXYEMU-UHFFFAOYSA-N
XLogP-6.02
TPSA444.06 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.45
LogP ≤ 5-6.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid with MolForge

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Related Compounds

dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174933321
2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 129030998
4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174934504
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 173117475
2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt
CID 156595519
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 88754608
2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 175331361
sodium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173220452
potassium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174781455
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid?
The IUPAC name of 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid (CID 138634721) is 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid.
What is the SMILES notation for 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid?
The canonical SMILES for 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid is O=C(CC(O)C(=O)O)OC(=O)CC(O)(CC(=O)OC(C(=O)O)C(OC(=O)CC(O)(CC(=O)OC(=O)CC(O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid?
The InChIKey is ROOMMANJEXYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O26/c25-7(17(33)34)1-9(27)47-11(29)3-23(45,21(41)42)5-13(31)49-15(19(37)38)16(20(39)40)50-14(32)6-24(46,22(43)44)4-12(30)48-10(28)2-8(26)18(35)36/h7-8,15-16,25-26,45-46H,1-6H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid?
2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid has a molecular weight of 730.45 g/mol, XLogP of -6.02, 21 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid is sourced from PubChem (CID 138634721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).