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

C40H36O16 — CID 175767043

IUPAC2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
SMILESCc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C.Cc1ccccc1C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c1ccccc1C
InChIInChI=1S/2C20H18O8/c2*1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2/h2*3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20-;/m1./s1
InChIKeyAQFWNODAXJUXDY-GZJHNZOKSA-N
MW772.71 g/mol
LogP2.00
Rot. Bonds14

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

2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid (PubChem CID 175767043) has the molecular formula C40H36O16 and a molecular weight of 772.71 g/mol. Its IUPAC name is 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid.

Molecular Properties

Compound Name2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
PubChem CID175767043
Molecular FormulaC40H36O16
Molecular Weight772.71 g/mol
Exact Mass772.20
IUPAC Name2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
SMILESCc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C.Cc1ccccc1C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c1ccccc1C
InChIInChI=1S/2C20H18O8/c2*1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2/h2*3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20-;/m1./s1
InChIKeyAQFWNODAXJUXDY-GZJHNZOKSA-N
XLogP2.00
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.71
LogP ≤ 52.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid
CID 157437013
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
CID 23513441
(2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 68954864
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid
CID 131852163
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
ethane;1-(2-methylphenyl)ethanone
CID 91374073
2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?
The IUPAC name of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid (CID 175767043) is 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid.
What is the SMILES notation for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?
The canonical SMILES for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid is Cc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C.Cc1ccccc1C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c1ccccc1C.
What is the InChIKey of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?
The InChIKey is AQFWNODAXJUXDY-GZJHNZOKSA-N. The full InChI is InChI=1S/2C20H18O8/c2*1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2/h2*3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20-;/m1./s1.
What are the key properties of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid has a molecular weight of 772.71 g/mol, XLogP of 2.00, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid is sourced from PubChem (CID 175767043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).