(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate

C18H16O9 — CID 130366077

IUPAC(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
SMILESO.O=C(O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.H2O/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;/h1-10,25-26H,(H,21,22)(H,23,24);1H2/t17-,18-;/m0./s1
InChIKeyPTAPBGKYBVWNJY-APTPAJQOSA-N
MW376.32 g/mol
LogP-0.44
Rot. Bonds7

About (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate

(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate (PubChem CID 130366077) has the molecular formula C18H16O9 and a molecular weight of 376.32 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
PubChem CID130366077
Molecular FormulaC18H16O9
Molecular Weight376.32 g/mol
Exact Mass376.08
IUPAC Name(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
SMILESO.O=C(O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.H2O/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;/h1-10,25-26H,(H,21,22)(H,23,24);1H2/t17-,18-;/m0./s1
InChIKeyPTAPBGKYBVWNJY-APTPAJQOSA-N
XLogP-0.44
TPSA180.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate 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

2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
CID 68509755
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
CID 141050108
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
benzoic acid;trihydrate
CID 157398339
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
benzoic acid;copper;dihydrate
CID 91886363
benzoic acid;trihydrate;dihydrochloride
CID 141054902
benzoic acid;zinc;hydrate
CID 70433930

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate?
The IUPAC name of (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate (CID 130366077) is (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate?
The canonical SMILES for (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate is O.O=C(O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate?
The InChIKey is PTAPBGKYBVWNJY-APTPAJQOSA-N. The full InChI is InChI=1S/C18H14O8.H2O/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;/h1-10,25-26H,(H,21,22)(H,23,24);1H2/t17-,18-;/m0./s1.
What are the key properties of (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate?
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate has a molecular weight of 376.32 g/mol, XLogP of -0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate is sourced from PubChem (CID 130366077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).