dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate

C22H16O9 — CID 10455017

IUPACdimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc3c(c2)OCO3)c2cc3c(cc2c1O)OCO3
InChIInChI=1S/C22H16O9/c1-26-21(24)18-17(10-3-4-13-14(5-10)29-8-28-13)11-6-15-16(31-9-30-15)7-12(11)20(23)19(18)22(25)27-2/h3-7,23H,8-9H2,1-2H3
InChIKeyHURSVWUJYGFMAB-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.24
Rot. Bonds3

About dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate

dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate (PubChem CID 10455017) has the molecular formula C22H16O9 and a molecular weight of 424.36 g/mol. Its IUPAC name is dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
PubChem CID10455017
Molecular FormulaC22H16O9
Molecular Weight424.36 g/mol
Exact Mass424.08
IUPAC Namedimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc3c(c2)OCO3)c2cc3c(cc2c1O)OCO3
InChIInChI=1S/C22H16O9/c1-26-21(24)18-17(10-3-4-13-14(5-10)29-8-28-13)11-6-15-16(31-9-30-15)7-12(11)20(23)19(18)22(25)27-2/h3-7,23H,8-9H2,1-2H3
InChIKeyHURSVWUJYGFMAB-UHFFFAOYSA-N
XLogP3.24
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate with MolForge

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Related Compounds

dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
CID 19353278
dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 13418739
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid
CID 19688728
methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
CID 11208853
1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide
CID 90317207
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 70271057
methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 102253518
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
CID 18325108

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The IUPAC name of dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate (CID 10455017) is dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc3c(c2)OCO3)c2cc3c(cc2c1O)OCO3.
What is the InChIKey of dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The InChIKey is HURSVWUJYGFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O9/c1-26-21(24)18-17(10-3-4-13-14(5-10)29-8-28-13)11-6-15-16(31-9-30-15)7-12(11)20(23)19(18)22(25)27-2/h3-7,23H,8-9H2,1-2H3.
What are the key properties of dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate?
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate has a molecular weight of 424.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate is sourced from PubChem (CID 10455017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).