2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid

C7H12O9 — CID 22856678

IUPAC2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
SMILESO=C(O)C(O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O9/c8-1-2(9)3(10)4(11)7(16,5(12)13)6(14)15/h2-4,8-11,16H,1H2,(H,12,13)(H,14,15)/t2-,3-,4+/m1/s1
InChIKeyPMYYWNNGYWTIKN-JJYYJPOSSA-N
MW240.16 g/mol
LogP-4.04
Rot. Bonds6

About 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid

2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid (PubChem CID 22856678) has the molecular formula C7H12O9 and a molecular weight of 240.16 g/mol. Its IUPAC name is 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
PubChem CID22856678
Molecular FormulaC7H12O9
Molecular Weight240.16 g/mol
Exact Mass240.05
IUPAC Name2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
SMILESO=C(O)C(O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O9/c8-1-2(9)3(10)4(11)7(16,5(12)13)6(14)15/h2-4,8-11,16H,1H2,(H,12,13)(H,14,15)/t2-,3-,4+/m1/s1
InChIKeyPMYYWNNGYWTIKN-JJYYJPOSSA-N
XLogP-4.04
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.16
LogP ≤ 5-4.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate
CID 22856675
(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 141156432
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
CID 54303416
(2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid
CID 173095914

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid?
The IUPAC name of 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid (CID 22856678) is 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid?
The canonical SMILES for 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid is O=C(O)C(O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid?
The InChIKey is PMYYWNNGYWTIKN-JJYYJPOSSA-N. The full InChI is InChI=1S/C7H12O9/c8-1-2(9)3(10)4(11)7(16,5(12)13)6(14)15/h2-4,8-11,16H,1H2,(H,12,13)(H,14,15)/t2-,3-,4+/m1/s1.
What are the key properties of 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid?
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid has a molecular weight of 240.16 g/mol, XLogP of -4.04, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid is sourced from PubChem (CID 22856678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).