2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid

C12H14O16 — CID 171750654

IUPAC2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C12H14O16/c13-1(7(17)18)2(14)11(25)28-6(10(23)24)4(16)12(26)27-5(9(21)22)3(15)8(19)20/h1-6,13-16H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyBBJWFHKDVSJESE-UHFFFAOYSA-N
MW414.23 g/mol
LogP-5.41
Rot. Bonds11

About 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid

2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid (PubChem CID 171750654) has the molecular formula C12H14O16 and a molecular weight of 414.23 g/mol. Its IUPAC name is 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid
PubChem CID171750654
Molecular FormulaC12H14O16
Molecular Weight414.23 g/mol
Exact Mass414.03
IUPAC Name2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C12H14O16/c13-1(7(17)18)2(14)11(25)28-6(10(23)24)4(16)12(26)27-5(9(21)22)3(15)8(19)20/h1-6,13-16H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyBBJWFHKDVSJESE-UHFFFAOYSA-N
XLogP-5.41
TPSA282.72 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500414.23
LogP ≤ 5-5.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 175073613
2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid
CID 88800242
(2R,3R)-4-aminooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 89355402
2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
CID 174678028
2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid
CID 87640479
2,3-dihydroxybutanedioic acid;oxaldehydic acid
CID 163565865
4-arsanyloxy-2,3-dihydroxy-4-oxobutanoic acid
CID 173073115
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
CID 88745910
CID 88745910
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290

Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid?
The IUPAC name of 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid (CID 171750654) is 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid?
The canonical SMILES for 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid?
The InChIKey is BBJWFHKDVSJESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O16/c13-1(7(17)18)2(14)11(25)28-6(10(23)24)4(16)12(26)27-5(9(21)22)3(15)8(19)20/h1-6,13-16H,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid?
2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid has a molecular weight of 414.23 g/mol, XLogP of -5.41, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 171750654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).