(3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate

C11H14O7 — CID 121360173

IUPAC(3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate
SMILESO=C(OCc1ccc(O)c(O)c1)C(O)C(O)CO
InChIInChI=1S/C11H14O7/c12-4-9(15)10(16)11(17)18-5-6-1-2-7(13)8(14)3-6/h1-3,9-10,12-16H,4-5H2
InChIKeyYDRKRKAIAAOTEF-UHFFFAOYSA-N
MW258.23 g/mol
LogP-1.14
Rot. Bonds5

About (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate

(3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate (PubChem CID 121360173) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate
PubChem CID121360173
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name(3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate
SMILESO=C(OCc1ccc(O)c(O)c1)C(O)C(O)CO
InChIInChI=1S/C11H14O7/c12-4-9(15)10(16)11(17)18-5-6-1-2-7(13)8(14)3-6/h1-3,9-10,12-16H,4-5H2
InChIKeyYDRKRKAIAAOTEF-UHFFFAOYSA-N
XLogP-1.14
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate?
The IUPAC name of (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate (CID 121360173) is (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate.
What is the SMILES notation for (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate?
The canonical SMILES for (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate is O=C(OCc1ccc(O)c(O)c1)C(O)C(O)CO.
What is the InChIKey of (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate?
The InChIKey is YDRKRKAIAAOTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7/c12-4-9(15)10(16)11(17)18-5-6-1-2-7(13)8(14)3-6/h1-3,9-10,12-16H,4-5H2.
What are the key properties of (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate?
(3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate has a molecular weight of 258.23 g/mol, XLogP of -1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)methyl 2,3,4-trihydroxybutanoate is sourced from PubChem (CID 121360173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).