methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate

C20H14O10 — CID 10093198

IUPACmethyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cc(O)c(O)cc2c1-c1c(C(=O)OC)oc2cc(O)c(O)cc12
InChIInChI=1S/C20H14O10/c1-27-19(25)17-15(7-3-9(21)11(23)5-13(7)29-17)16-8-4-10(22)12(24)6-14(8)30-18(16)20(26)28-2/h3-6,21-24H,1-2H3
InChIKeyIVZFDKACPFMQDJ-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.24
Rot. Bonds3

About methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate

methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate (PubChem CID 10093198) has the molecular formula C20H14O10 and a molecular weight of 414.32 g/mol. Its IUPAC name is methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate
PubChem CID10093198
Molecular FormulaC20H14O10
Molecular Weight414.32 g/mol
Exact Mass414.06
IUPAC Namemethyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cc(O)c(O)cc2c1-c1c(C(=O)OC)oc2cc(O)c(O)cc12
InChIInChI=1S/C20H14O10/c1-27-19(25)17-15(7-3-9(21)11(23)5-13(7)29-17)16-8-4-10(22)12(24)6-14(8)30-18(16)20(26)28-2/h3-6,21-24H,1-2H3
InChIKeyIVZFDKACPFMQDJ-UHFFFAOYSA-N
XLogP3.24
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate (CID 10093198) is methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate is COC(=O)c1oc2cc(O)c(O)cc2c1-c1c(C(=O)OC)oc2cc(O)c(O)cc12.
What is the InChIKey of methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate?
The InChIKey is IVZFDKACPFMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O10/c1-27-19(25)17-15(7-3-9(21)11(23)5-13(7)29-17)16-8-4-10(22)12(24)6-14(8)30-18(16)20(26)28-2/h3-6,21-24H,1-2H3.
What are the key properties of methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate?
methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10093198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).