bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate

C40H38O17 — CID 67109650

IUPACbis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
SMILESCc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O
InChIInChI=1S/2C20H18O8.H2O/c2*1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;/h2*3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1H2
InChIKeyCWVFXEWRUMCBGG-UHFFFAOYSA-N
MW790.73 g/mol
LogP1.18
Rot. Bonds14

About bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate

bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate (PubChem CID 67109650) has the molecular formula C40H38O17 and a molecular weight of 790.73 g/mol. Its IUPAC name is bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate.

Molecular Properties

Compound Namebis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
PubChem CID67109650
Molecular FormulaC40H38O17
Molecular Weight790.73 g/mol
Exact Mass790.21
IUPAC Namebis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
SMILESCc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O
InChIInChI=1S/2C20H18O8.H2O/c2*1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;/h2*3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1H2
InChIKeyCWVFXEWRUMCBGG-UHFFFAOYSA-N
XLogP1.18
TPSA329.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.73
LogP ≤ 51.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic 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

(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid
CID 172769948
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
CID 158355468
CID 158355468
sodium 4-methylbenzoic acid
CID 164511663
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
acetonitrile;4-methylbenzoic acid
CID 174694292
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
benzoic acid;4-methylbenzoic acid
CID 71272637

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate?
The IUPAC name of bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate (CID 67109650) is bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate.
What is the SMILES notation for bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate?
The canonical SMILES for bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate is Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O.
What is the InChIKey of bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate?
The InChIKey is CWVFXEWRUMCBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18O8.H2O/c2*1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;/h2*3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1H2.
What are the key properties of bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate?
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate has a molecular weight of 790.73 g/mol, XLogP of 1.18, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate is sourced from PubChem (CID 67109650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).