2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one

C17H14O5 — CID 54370637

IUPAC2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2cccc(O)c2O)CCc2cc(O)c(O)cc21
InChIInChI=1S/C17H14O5/c18-13-3-1-2-10(17(13)22)6-11-5-4-9-7-14(19)15(20)8-12(9)16(11)21/h1-3,6-8,18-20,22H,4-5H2
InChIKeyUSYHXZAZEJEBJB-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.72
Rot. Bonds1

About 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one

2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one (PubChem CID 54370637) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one
PubChem CID54370637
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2cccc(O)c2O)CCc2cc(O)c(O)cc21
InChIInChI=1S/C17H14O5/c18-13-3-1-2-10(17(13)22)6-11-5-4-9-7-14(19)15(20)8-12(9)16(11)21/h1-3,6-8,18-20,22H,4-5H2
InChIKeyUSYHXZAZEJEBJB-UHFFFAOYSA-N
XLogP2.72
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.72
H-Bond Donors ≤ 54
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 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one (CID 54370637) is 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2cccc(O)c2O)CCc2cc(O)c(O)cc21.
What is the InChIKey of 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one?
The InChIKey is USYHXZAZEJEBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-13-3-1-2-10(17(13)22)6-11-5-4-9-7-14(19)15(20)8-12(9)16(11)21/h1-3,6-8,18-20,22H,4-5H2.
What are the key properties of 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one?
2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one has a molecular weight of 298.29 g/mol, XLogP of 2.72, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 54370637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).