2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid

C10H10O7 — CID 87115581

IUPAC2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1cc(O)c(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H10O7/c11-6-2-4(3-7(12)8(6)13)1-5(9(14)15)10(16)17/h2-3,5,11-13H,1H2,(H,14,15)(H,16,17)
InChIKeyJLHSKTUQRBOJNU-UHFFFAOYSA-N
MW242.18 g/mol
LogP0.13
Rot. Bonds4

About 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid

2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid (PubChem CID 87115581) has the molecular formula C10H10O7 and a molecular weight of 242.18 g/mol. Its IUPAC name is 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid
PubChem CID87115581
Molecular FormulaC10H10O7
Molecular Weight242.18 g/mol
Exact Mass242.04
IUPAC Name2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1cc(O)c(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H10O7/c11-6-2-4(3-7(12)8(6)13)1-5(9(14)15)10(16)17/h2-3,5,11-13H,1H2,(H,14,15)(H,16,17)
InChIKeyJLHSKTUQRBOJNU-UHFFFAOYSA-N
XLogP0.13
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid
CID 52920331
(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid
CID 172870233
5-(2-hydroxypropyl)benzene-1,2,3-triol
CID 141358903
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
CID 170891858
2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid
CID 45092881
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
N-hydroxy-2-[[1-hydroxy-2-(3,4,5-trihydroxyphenyl)ethyl]amino]acetamide
CID 166986658
(2S,3S)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid
CID 172870240
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid (CID 87115581) is 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid is O=C(O)C(Cc1cc(O)c(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid?
The InChIKey is JLHSKTUQRBOJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7/c11-6-2-4(3-7(12)8(6)13)1-5(9(14)15)10(16)17/h2-3,5,11-13H,1H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid?
2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid has a molecular weight of 242.18 g/mol, XLogP of 0.13, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 87115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).