dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate

C22H16O9 — CID 19353278

IUPACdimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc3c(c2)OCO3)c2c3c(ccc2c1O)OCO3
InChIInChI=1S/C22H16O9/c1-26-21(24)17-15(10-3-5-12-14(7-10)30-8-28-12)16-11(19(23)18(17)22(25)27-2)4-6-13-20(16)31-9-29-13/h3-7,23H,8-9H2,1-2H3
InChIKeyRBLKUPISFADRQK-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.24
Rot. Bonds3

About dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate

dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate (PubChem CID 19353278) has the molecular formula C22H16O9 and a molecular weight of 424.36 g/mol. Its IUPAC name is dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
PubChem CID19353278
Molecular FormulaC22H16O9
Molecular Weight424.36 g/mol
Exact Mass424.08
IUPAC Namedimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc3c(c2)OCO3)c2c3c(ccc2c1O)OCO3
InChIInChI=1S/C22H16O9/c1-26-21(24)17-15(10-3-5-12-14(7-10)30-8-28-12)16-11(19(23)18(17)22(25)27-2)4-6-13-20(16)31-9-29-13/h3-7,23H,8-9H2,1-2H3
InChIKeyRBLKUPISFADRQK-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

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Related Compounds

dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 70271057
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 13418739
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
CID 18325108
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
CID 11208853
ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
CID 18325078
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
CID 6320331
sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate
CID 23666356

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate?
The IUPAC name of dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate (CID 19353278) is dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate.
What is the SMILES notation for dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate?
The canonical SMILES for dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc3c(c2)OCO3)c2c3c(ccc2c1O)OCO3.
What is the InChIKey of dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate?
The InChIKey is RBLKUPISFADRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O9/c1-26-21(24)17-15(10-3-5-12-14(7-10)30-8-28-12)16-11(19(23)18(17)22(25)27-2)4-6-13-20(16)31-9-29-13/h3-7,23H,8-9H2,1-2H3.
What are the key properties of dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate?
dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-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 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate is sourced from PubChem (CID 19353278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).