dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate

C24H22O10 — CID 13418739

IUPACdimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2c1O)OCO3
InChIInChI=1S/C24H22O10/c1-28-16-6-11(7-17(29-2)22(16)30-3)18-12-8-14-15(34-10-33-14)9-13(12)21(25)20(24(27)32-5)19(18)23(26)31-4/h6-9,25H,10H2,1-5H3
InChIKeyJWSPNZHJSPWGJV-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.54
Rot. Bonds6

About dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate

dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate (PubChem CID 13418739) has the molecular formula C24H22O10 and a molecular weight of 470.43 g/mol. Its IUPAC name is dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
PubChem CID13418739
Molecular FormulaC24H22O10
Molecular Weight470.43 g/mol
Exact Mass470.12
IUPAC Namedimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2c1O)OCO3
InChIInChI=1S/C24H22O10/c1-28-16-6-11(7-17(29-2)22(16)30-3)18-12-8-14-15(34-10-33-14)9-13(12)21(25)20(24(27)32-5)19(18)23(26)31-4/h6-9,25H,10H2,1-5H3
InChIKeyJWSPNZHJSPWGJV-UHFFFAOYSA-N
XLogP3.54
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid
CID 19688728
methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 19688639
methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate
CID 19688665
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
2-O-ethyl 3-O-methyl 4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxynaphthalene-2,3-dicarboxylate
CID 10368697
1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide
CID 90317207
5-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]isochromen-7-one
CID 11100364
4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
5-(3,4-dimethoxyphenyl)-9-methoxy-[1]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 162850692
methyl 3-(3-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 15337358

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The IUPAC name of dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate (CID 13418739) is dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2c1O)OCO3.
What is the InChIKey of dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate?
The InChIKey is JWSPNZHJSPWGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O10/c1-28-16-6-11(7-17(29-2)22(16)30-3)18-12-8-14-15(34-10-33-14)9-13(12)21(25)20(24(27)32-5)19(18)23(26)31-4/h6-9,25H,10H2,1-5H3.
What are the key properties of dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate?
dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate has a molecular weight of 470.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate is sourced from PubChem (CID 13418739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).