9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid

C21H14O8 — CID 70271057

IUPAC9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
SMILESCc1c(C(=O)O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2c3c(ccc12)OCO3
InChIInChI=1S/C21H14O8/c1-9-11-3-5-13-19(29-8-27-13)17(11)16(18(21(24)25)15(9)20(22)23)10-2-4-12-14(6-10)28-7-26-12/h2-6H,7-8H2,1H3,(H,22,23)(H,24,25)
InChIKeyASPSTNGLRUTELT-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.67
Rot. Bonds3

About 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid

9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid (PubChem CID 70271057) has the molecular formula C21H14O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
PubChem CID70271057
Molecular FormulaC21H14O8
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC Name9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
SMILESCc1c(C(=O)O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2c3c(ccc12)OCO3
InChIInChI=1S/C21H14O8/c1-9-11-3-5-13-19(29-8-27-13)17(11)16(18(21(24)25)15(9)20(22)23)10-2-4-12-14(6-10)28-7-26-12/h2-6H,7-8H2,1H3,(H,22,23)(H,24,25)
InChIKeyASPSTNGLRUTELT-UHFFFAOYSA-N
XLogP3.67
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
CID 19353278
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 89198898
2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile
CID 54188336
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 2458135
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
CID 6320331
10-(1,3-benzodioxol-5-yl)-8-methyl-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
CID 5273793
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
CID 18325078
[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 4966268

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid (CID 70271057) is 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid is Cc1c(C(=O)O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2c3c(ccc12)OCO3.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid?
The InChIKey is ASPSTNGLRUTELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O8/c1-9-11-3-5-13-19(29-8-27-13)17(11)16(18(21(24)25)15(9)20(22)23)10-2-4-12-14(6-10)28-7-26-12/h2-6H,7-8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid?
9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid has a molecular weight of 394.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid is sourced from PubChem (CID 70271057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).