(6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one

C17H12O5 — CID 155556592

IUPAC(6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)Cc2cc3c(cc21)OCO3
InChIInChI=1S/C17H12O5/c18-13-2-1-9(4-14(13)19)3-11-5-10-6-15-16(22-8-21-15)7-12(10)17(11)20/h1-4,6-7,18-19H,5,8H2/b11-3+
InChIKeyXFLNZDWKDFCPNO-QDEBKDIKSA-N
MW296.28 g/mol
LogP2.65
Rot. Bonds1

About (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one

(6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one (PubChem CID 155556592) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name(6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
PubChem CID155556592
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name(6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)Cc2cc3c(cc21)OCO3
InChIInChI=1S/C17H12O5/c18-13-2-1-9(4-14(13)19)3-11-5-10-6-15-16(22-8-21-15)7-12(10)17(11)20/h1-4,6-7,18-19H,5,8H2/b11-3+
InChIKeyXFLNZDWKDFCPNO-QDEBKDIKSA-N
XLogP2.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The IUPAC name of (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one (CID 155556592) is (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one.
What is the SMILES notation for (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The canonical SMILES for (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one is O=C1/C(=C/c2ccc(O)c(O)c2)Cc2cc3c(cc21)OCO3.
What is the InChIKey of (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The InChIKey is XFLNZDWKDFCPNO-QDEBKDIKSA-N. The full InChI is InChI=1S/C17H12O5/c18-13-2-1-9(4-14(13)19)3-11-5-10-6-15-16(22-8-21-15)7-12(10)17(11)20/h1-4,6-7,18-19H,5,8H2/b11-3+.
What are the key properties of (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
(6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one has a molecular weight of 296.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one is sourced from PubChem (CID 155556592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).