3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid

C20H18O8 — CID 91298298

IUPAC3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid
SMILESCOC(=O)C1c2cc(C(C)=CC(=O)O)cc(O)c2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C20H18O8/c1-9(5-16(24)25)11-6-12-17(20(26)27-2)18(28-19(12)15(23)8-11)10-3-4-13(21)14(22)7-10/h3-8,17-18,21-23H,1-2H3,(H,24,25)
InChIKeyULAFYZAURFPPBT-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.68
Rot. Bonds4

About 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid

3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid (PubChem CID 91298298) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid
PubChem CID91298298
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid
SMILESCOC(=O)C1c2cc(C(C)=CC(=O)O)cc(O)c2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C20H18O8/c1-9(5-16(24)25)11-6-12-17(20(26)27-2)18(28-19(12)15(23)8-11)10-3-4-13(21)14(22)7-10/h3-8,17-18,21-23H,1-2H3,(H,24,25)
InChIKeyULAFYZAURFPPBT-UHFFFAOYSA-N
XLogP2.68
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid?
The IUPAC name of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid (CID 91298298) is 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid.
What is the SMILES notation for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid?
The canonical SMILES for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid is COC(=O)C1c2cc(C(C)=CC(=O)O)cc(O)c2OC1c1ccc(O)c(O)c1.
What is the InChIKey of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid?
The InChIKey is ULAFYZAURFPPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8/c1-9(5-16(24)25)11-6-12-17(20(26)27-2)18(28-19(12)15(23)8-11)10-3-4-13(21)14(22)7-10/h3-8,17-18,21-23H,1-2H3,(H,24,25).
What are the key properties of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid?
3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid has a molecular weight of 386.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid is sourced from PubChem (CID 91298298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).