[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate

C17H16O8 — CID 89045538

IUPAC[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC)c1
InChIInChI=1S/C17H16O8/c1-23-14-5-9(6-15(20)24-2)3-4-13(14)25-17(22)10-7-11(18)16(21)12(19)8-10/h3-5,7-8,18-19,21H,6H2,1-2H3
InChIKeyUPXHZNXPMXVOPY-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.75
Rot. Bonds5

About [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate

[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 89045538) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate
PubChem CID89045538
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC)c1
InChIInChI=1S/C17H16O8/c1-23-14-5-9(6-15(20)24-2)3-4-13(14)25-17(22)10-7-11(18)16(21)12(19)8-10/h3-5,7-8,18-19,21H,6H2,1-2H3
InChIKeyUPXHZNXPMXVOPY-UHFFFAOYSA-N
XLogP1.75
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551562
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540155
(2,5-dihydroxypyrrol-1-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 54544586
[2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate
CID 101215077
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
CID 89359117
CID 89359117

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate (CID 89045538) is [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate is COC(=O)Cc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is UPXHZNXPMXVOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c1-23-14-5-9(6-15(20)24-2)3-4-13(14)25-17(22)10-7-11(18)16(21)12(19)8-10/h3-5,7-8,18-19,21H,6H2,1-2H3.
What are the key properties of [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate?
[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 348.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 89045538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).