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

C12H12O8 — CID 175754688

IUPAC(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid
SMILESCOc1ccc(C(=O)[C@](O)(C(=O)O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C12H12O8/c1-20-7-4-2-6(3-5-7)8(13)12(19,11(17)18)9(14)10(15)16/h2-5,9,14,19H,1H3,(H,15,16)(H,17,18)/t9-,12+/m0/s1
InChIKeyIAJFCAIBAPJCDA-JOYOIKCWSA-N
MW284.22 g/mol
LogP-0.86
Rot. Bonds6

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

(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid (PubChem CID 175754688) has the molecular formula C12H12O8 and a molecular weight of 284.22 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid
PubChem CID175754688
Molecular FormulaC12H12O8
Molecular Weight284.22 g/mol
Exact Mass284.05
IUPAC Name(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid
SMILESCOc1ccc(C(=O)[C@](O)(C(=O)O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C12H12O8/c1-20-7-4-2-6(3-5-7)8(13)12(19,11(17)18)9(14)10(15)16/h2-5,9,14,19H,1H3,(H,15,16)(H,17,18)/t9-,12+/m0/s1
InChIKeyIAJFCAIBAPJCDA-JOYOIKCWSA-N
XLogP-0.86
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-0.86
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

(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
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
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
CID 175409188
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid?
The IUPAC name of (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid (CID 175754688) is (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid is COc1ccc(C(=O)[C@](O)(C(=O)O)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid?
The InChIKey is IAJFCAIBAPJCDA-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H12O8/c1-20-7-4-2-6(3-5-7)8(13)12(19,11(17)18)9(14)10(15)16/h2-5,9,14,19H,1H3,(H,15,16)(H,17,18)/t9-,12+/m0/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid?
(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid has a molecular weight of 284.22 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid is sourced from PubChem (CID 175754688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).