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

C20H18O8 — CID 175569643

IUPAC(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESCc1ccc(C(=O)C(O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8/c1-11-3-7-13(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/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20?/m0/s1
InChIKeyNTOIKDYVJIWVSU-XJDOXCRVSA-N
MW386.36 g/mol
LogP1.00
Rot. Bonds7

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

(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (PubChem CID 175569643) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.

Molecular Properties

Compound Name(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
PubChem CID175569643
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESCc1ccc(C(=O)C(O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8/c1-11-3-7-13(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/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20?/m0/s1
InChIKeyNTOIKDYVJIWVSU-XJDOXCRVSA-N
XLogP1.00
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
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
benzoic acid;4-methylbenzoic acid
CID 71272637
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The IUPAC name of (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (CID 175569643) is (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.
What is the SMILES notation for (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The canonical SMILES for (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is Cc1ccc(C(=O)C(O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The InChIKey is NTOIKDYVJIWVSU-XJDOXCRVSA-N. The full InChI is InChI=1S/C20H18O8/c1-11-3-7-13(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/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20?/m0/s1.
What are the key properties of (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid has a molecular weight of 386.36 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is sourced from PubChem (CID 175569643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).