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

C20H12O8 — CID 5273805

IUPAC9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
SMILESO=C(O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1C(=O)O)OCO3
InChIInChI=1S/C20H12O8/c21-19(22)11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(23)24)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,22)(H,23,24)
InChIKeyCEAXLCFVBSPTRM-UHFFFAOYSA-N
MW380.31 g/mol
LogP3.36
Rot. Bonds3

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

9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid (PubChem CID 5273805) has the molecular formula C20H12O8 and a molecular weight of 380.31 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
PubChem CID5273805
Molecular FormulaC20H12O8
Molecular Weight380.31 g/mol
Exact Mass380.05
IUPAC Name9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
SMILESO=C(O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1C(=O)O)OCO3
InChIInChI=1S/C20H12O8/c21-19(22)11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(23)24)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,22)(H,23,24)
InChIKeyCEAXLCFVBSPTRM-UHFFFAOYSA-N
XLogP3.36
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 70271057
10-(1,3-benzodioxol-5-yl)-7,8-dihydro-[1,3]benzodioxolo[6,7-f]isoindol-9-one
CID 5273790
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
CID 6320331
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
CID 18325108
7-(1,3-benzodioxol-5-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 59122812
9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
CID 141238294
10-(1,3-benzodioxol-5-yl)-8-methyl-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
CID 5273793
dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
CID 19353278
10-(1,3-benzodioxol-5-yl)-8-ethyl-[1,3]benzodioxolo[7,6-f]isoindol-7-ol
CID 54265756
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
[8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
CID 71584088
10-(4-fluorophenyl)-8-hydroxy-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
CID 101402576

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid (CID 5273805) is 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid is O=C(O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1C(=O)O)OCO3.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid?
The InChIKey is CEAXLCFVBSPTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O8/c21-19(22)11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(23)24)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid?
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid has a molecular weight of 380.31 g/mol, XLogP of 3.36, 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)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid is sourced from PubChem (CID 5273805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).