[4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate

C20H22O9 — CID 145106296

IUPAC[4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate
SMILESCOCc1c(C(=O)OC(=O)c2ccc(O)c(OC)c2COC)ccc(O)c1OC
InChIInChI=1S/C20H22O9/c1-25-9-13-11(5-7-15(21)17(13)27-3)19(23)29-20(24)12-6-8-16(22)18(28-4)14(12)10-26-2/h5-8,21-22H,9-10H2,1-4H3
InChIKeyZGHZURQHDKROHP-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.40
Rot. Bonds8

About [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate

[4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate (PubChem CID 145106296) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate
PubChem CID145106296
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate
SMILESCOCc1c(C(=O)OC(=O)c2ccc(O)c(OC)c2COC)ccc(O)c1OC
InChIInChI=1S/C20H22O9/c1-25-9-13-11(5-7-15(21)17(13)27-3)19(23)29-20(24)12-6-8-16(22)18(28-4)14(12)10-26-2/h5-8,21-22H,9-10H2,1-4H3
InChIKeyZGHZURQHDKROHP-UHFFFAOYSA-N
XLogP2.40
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethyl-4-hydroxy-3-methoxyphenyl)ethanone
CID 147717249
2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid
CID 67319590
1-(4-hydroxy-3-methoxy-2-methylphenyl)propan-1-one
CID 91750719
2,4-dihydroxy-3-methoxybenzoic acid
CID 3021603
1-(4-hydroxy-2-methoxy-3-propylphenyl)ethanone
CID 18388441
2-hydroxy-3,4-bis(methoxymethyl)benzoic acid
CID 174584016
3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid
CID 153427175
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117304898
3,6-dihydroxy-2-methoxybenzoic acid
CID 15647609
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
2-(6-bromo-3-hydroxy-2-methoxyphenyl)acetaldehyde
CID 71769437

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate?
The IUPAC name of [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate (CID 145106296) is [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate.
What is the SMILES notation for [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate?
The canonical SMILES for [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate is COCc1c(C(=O)OC(=O)c2ccc(O)c(OC)c2COC)ccc(O)c1OC.
What is the InChIKey of [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate?
The InChIKey is ZGHZURQHDKROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O9/c1-25-9-13-11(5-7-15(21)17(13)27-3)19(23)29-20(24)12-6-8-16(22)18(28-4)14(12)10-26-2/h5-8,21-22H,9-10H2,1-4H3.
What are the key properties of [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate?
[4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate has a molecular weight of 406.39 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methoxy-2-(methoxymethyl)benzoyl] 4-hydroxy-3-methoxy-2-(methoxymethyl)benzoate is sourced from PubChem (CID 145106296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).