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

C20H18O10 — CID 66875563

IUPAC(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
SMILESCOc1ccc(C(=O)[C@](O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H18O10/c1-29-13-7-3-11(4-8-13)15(21)19(27,17(23)24)20(28,18(25)26)16(22)12-5-9-14(30-2)10-6-12/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20-/m0/s1
InChIKeyCCIUQRKCMXXTOI-PMACEKPBSA-N
MW418.35 g/mol
LogP0.40
Rot. Bonds9

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

(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid (PubChem CID 66875563) has the molecular formula C20H18O10 and a molecular weight of 418.35 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
PubChem CID66875563
Molecular FormulaC20H18O10
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Name(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
SMILESCOc1ccc(C(=O)[C@](O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H18O10/c1-29-13-7-3-11(4-8-13)15(21)19(27,17(23)24)20(28,18(25)26)16(22)12-5-9-14(30-2)10-6-12/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20-/m0/s1
InChIKeyCCIUQRKCMXXTOI-PMACEKPBSA-N
XLogP0.40
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid
CID 175754688
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
1-(4-methoxyphenyl)-2-methyl-2-trimethylsilyloxypropan-1-one
CID 101490737
2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
CID 88797611
2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
CID 175409188
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
CID 121013341

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid?
The IUPAC name of (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid (CID 66875563) is (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid?
The canonical SMILES for (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid is COc1ccc(C(=O)[C@](O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid?
The InChIKey is CCIUQRKCMXXTOI-PMACEKPBSA-N. The full InChI is InChI=1S/C20H18O10/c1-29-13-7-3-11(4-8-13)15(21)19(27,17(23)24)20(28,18(25)26)16(22)12-5-9-14(30-2)10-6-12/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid?
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid has a molecular weight of 418.35 g/mol, XLogP of 0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid is sourced from PubChem (CID 66875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).