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

C22H16O8 — CID 10454119

IUPACdimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
SMILESCOC(=O)c1cc2cc3c(cc2c(-c2ccc4c(c2)OCO4)c1C(=O)OC)OCO3
InChIInChI=1S/C22H16O8/c1-25-21(23)14-5-12-7-17-18(30-10-29-17)8-13(12)19(20(14)22(24)26-2)11-3-4-15-16(6-11)28-9-27-15/h3-8H,9-10H2,1-2H3
InChIKeyDJKIGIIWURRXHP-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.54
Rot. Bonds3

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

dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate (PubChem CID 10454119) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
PubChem CID10454119
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Namedimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
SMILESCOC(=O)c1cc2cc3c(cc2c(-c2ccc4c(c2)OCO4)c1C(=O)OC)OCO3
InChIInChI=1S/C22H16O8/c1-25-21(23)14-5-12-7-17-18(30-10-29-17)8-13(12)19(20(14)22(24)26-2)11-3-4-15-16(6-11)28-9-27-15/h3-8H,9-10H2,1-2H3
InChIKeyDJKIGIIWURRXHP-UHFFFAOYSA-N
XLogP3.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
CID 19353278
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
CID 18325108
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 13418739
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
CID 86123002
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate
CID 22677261
5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
dimethyl 6,7-diethoxy-1-pyridin-4-ylnaphthalene-2,3-dicarboxylate
CID 15224775

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The IUPAC name of dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate (CID 10454119) is dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate is COC(=O)c1cc2cc3c(cc2c(-c2ccc4c(c2)OCO4)c1C(=O)OC)OCO3.
What is the InChIKey of dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The InChIKey is DJKIGIIWURRXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O8/c1-25-21(23)14-5-12-7-17-18(30-10-29-17)8-13(12)19(20(14)22(24)26-2)11-3-4-15-16(6-11)28-9-27-15/h3-8H,9-10H2,1-2H3.
What are the key properties of dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate?
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate has a molecular weight of 408.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate is sourced from PubChem (CID 10454119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).