methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate

C14H10O7 — CID 25066754

IUPACmethyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate
SMILESCOC(=O)c1c(O)c(O)cc2oc3cc(C)oc(=O)c3c12
InChIInChI=1S/C14H10O7/c1-5-3-7-10(14(18)20-5)9-8(21-7)4-6(15)12(16)11(9)13(17)19-2/h3-4,15-16H,1-2H3
InChIKeyZYIONGHINWYUDX-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.05
Rot. Bonds1

About methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate

methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate (PubChem CID 25066754) has the molecular formula C14H10O7 and a molecular weight of 290.23 g/mol. Its IUPAC name is methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate.

Molecular Properties

Compound Namemethyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate
PubChem CID25066754
Molecular FormulaC14H10O7
Molecular Weight290.23 g/mol
Exact Mass290.04
IUPAC Namemethyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate
SMILESCOC(=O)c1c(O)c(O)cc2oc3cc(C)oc(=O)c3c12
InChIInChI=1S/C14H10O7/c1-5-3-7-10(14(18)20-5)9-8(21-7)4-6(15)12(16)11(9)13(17)19-2/h3-4,15-16H,1-2H3
InChIKeyZYIONGHINWYUDX-UHFFFAOYSA-N
XLogP2.05
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate?
The IUPAC name of methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate (CID 25066754) is methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate.
What is the SMILES notation for methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate?
The canonical SMILES for methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate is COC(=O)c1c(O)c(O)cc2oc3cc(C)oc(=O)c3c12.
What is the InChIKey of methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate?
The InChIKey is ZYIONGHINWYUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7/c1-5-3-7-10(14(18)20-5)9-8(21-7)4-6(15)12(16)11(9)13(17)19-2/h3-4,15-16H,1-2H3.
What are the key properties of methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate?
methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate has a molecular weight of 290.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate is sourced from PubChem (CID 25066754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).