(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid

C12H12O8 — CID 141050108

IUPAC(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
SMILESCO[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O8/c1-20-12(19,10(16)17)11(18,9(14)15)8(13)7-5-3-2-4-6-7/h2-6,18-19H,1H3,(H,14,15)(H,16,17)/t11-,12+/m1/s1
InChIKeyTUKVPUFCHWKAIG-NEPJUHHUSA-N
MW284.22 g/mol
LogP-0.90
Rot. Bonds6

About (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid

(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid (PubChem CID 141050108) has the molecular formula C12H12O8 and a molecular weight of 284.22 g/mol. Its IUPAC name is (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
PubChem CID141050108
Molecular FormulaC12H12O8
Molecular Weight284.22 g/mol
Exact Mass284.05
IUPAC Name(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
SMILESCO[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O8/c1-20-12(19,10(16)17)11(18,9(14)15)8(13)7-5-3-2-4-6-7/h2-6,18-19H,1H3,(H,14,15)(H,16,17)/t11-,12+/m1/s1
InChIKeyTUKVPUFCHWKAIG-NEPJUHHUSA-N
XLogP-0.90
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 19878470
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
3-(dimethylamino)-2-methoxy-2-methyl-1-phenylpropan-1-one
CID 20547322
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid?
The IUPAC name of (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid (CID 141050108) is (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid.
What is the SMILES notation for (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid?
The canonical SMILES for (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid is CO[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid?
The InChIKey is TUKVPUFCHWKAIG-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H12O8/c1-20-12(19,10(16)17)11(18,9(14)15)8(13)7-5-3-2-4-6-7/h2-6,18-19H,1H3,(H,14,15)(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid?
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid has a molecular weight of 284.22 g/mol, XLogP of -0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid is sourced from PubChem (CID 141050108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).