(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one

C17H12O6 — CID 131751048

IUPAC(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
SMILESO=C1O/C(=C\c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C17H12O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-21H/b14-8-
InChIKeyZGCIQJGTALTNIG-ZSOIEALJSA-N
MW312.28 g/mol
LogP2.67
Rot. Bonds2

About (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one (PubChem CID 131751048) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
PubChem CID131751048
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
SMILESO=C1O/C(=C\c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C17H12O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-21H/b14-8-
InChIKeyZGCIQJGTALTNIG-ZSOIEALJSA-N
XLogP2.67
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one?
The IUPAC name of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one (CID 131751048) is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one.
What is the SMILES notation for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one?
The canonical SMILES for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one is O=C1O/C(=C\c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)cc1.
What is the InChIKey of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one?
The InChIKey is ZGCIQJGTALTNIG-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H12O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-21H/b14-8-.
What are the key properties of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one?
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one has a molecular weight of 312.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one is sourced from PubChem (CID 131751048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).