methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate

C22H28O10 — CID 175749351

IUPACmethyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
SMILESCOC(=O)c1cc(O)c(O)c(O)c1.COCc1cc(C(=O)OC)cc(COC)c1COC
InChIInChI=1S/C14H20O5.C8H8O5/c1-16-7-11-5-10(14(15)19-4)6-12(8-17-2)13(11)9-18-3;1-13-8(12)4-2-5(9)7(11)6(10)3-4/h5-6H,7-9H2,1-4H3;2-3,9-11H,1H3
InChIKeyVBEGBCPYQUPTQF-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.50
Rot. Bonds8

About methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate

methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate (PubChem CID 175749351) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
PubChem CID175749351
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Namemethyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
SMILESCOC(=O)c1cc(O)c(O)c(O)c1.COCc1cc(C(=O)OC)cc(COC)c1COC
InChIInChI=1S/C14H20O5.C8H8O5/c1-16-7-11-5-10(14(15)19-4)6-12(8-17-2)13(11)9-18-3;1-13-8(12)4-2-5(9)7(11)6(10)3-4/h5-6H,7-9H2,1-4H3;2-3,9-11H,1H3
InChIKeyVBEGBCPYQUPTQF-UHFFFAOYSA-N
XLogP2.50
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate?
The IUPAC name of methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate (CID 175749351) is methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate.
What is the SMILES notation for methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate?
The canonical SMILES for methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate is COC(=O)c1cc(O)c(O)c(O)c1.COCc1cc(C(=O)OC)cc(COC)c1COC.
What is the InChIKey of methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate?
The InChIKey is VBEGBCPYQUPTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5.C8H8O5/c1-16-7-11-5-10(14(15)19-4)6-12(8-17-2)13(11)9-18-3;1-13-8(12)4-2-5(9)7(11)6(10)3-4/h5-6H,7-9H2,1-4H3;2-3,9-11H,1H3.
What are the key properties of methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate?
methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate has a molecular weight of 452.46 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate is sourced from PubChem (CID 175749351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).