5,6-dihydroxybenzo[a]phenalen-7-one

C17H10O3 — CID 90474033

IUPAC5,6-dihydroxybenzo[a]phenalen-7-one
SMILESO=C1c2ccccc2-c2cccc3cc(O)c(O)c1c23
InChIInChI=1S/C17H10O3/c18-13-8-9-4-3-7-11-10-5-1-2-6-12(10)16(19)15(14(9)11)17(13)20/h1-8,18,20H
InChIKeyVTBAEURHJFHCNH-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.46
Rot. Bonds

About 5,6-dihydroxybenzo[a]phenalen-7-one

5,6-dihydroxybenzo[a]phenalen-7-one (PubChem CID 90474033) has the molecular formula C17H10O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5,6-dihydroxybenzo[a]phenalen-7-one.

Molecular Properties

Compound Name5,6-dihydroxybenzo[a]phenalen-7-one
PubChem CID90474033
Molecular FormulaC17H10O3
Molecular Weight262.26 g/mol
Exact Mass262.06
IUPAC Name5,6-dihydroxybenzo[a]phenalen-7-one
SMILESO=C1c2ccccc2-c2cccc3cc(O)c(O)c1c23
InChIInChI=1S/C17H10O3/c18-13-8-9-4-3-7-11-10-5-1-2-6-12(10)16(19)15(14(9)11)17(13)20/h1-8,18,20H
InChIKeyVTBAEURHJFHCNH-UHFFFAOYSA-N
XLogP3.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5,6-dihydroxybenzo[a]phenalen-7-one?
The IUPAC name of 5,6-dihydroxybenzo[a]phenalen-7-one (CID 90474033) is 5,6-dihydroxybenzo[a]phenalen-7-one.
What is the SMILES notation for 5,6-dihydroxybenzo[a]phenalen-7-one?
The canonical SMILES for 5,6-dihydroxybenzo[a]phenalen-7-one is O=C1c2ccccc2-c2cccc3cc(O)c(O)c1c23.
What is the InChIKey of 5,6-dihydroxybenzo[a]phenalen-7-one?
The InChIKey is VTBAEURHJFHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O3/c18-13-8-9-4-3-7-11-10-5-1-2-6-12(10)16(19)15(14(9)11)17(13)20/h1-8,18,20H.
What are the key properties of 5,6-dihydroxybenzo[a]phenalen-7-one?
5,6-dihydroxybenzo[a]phenalen-7-one has a molecular weight of 262.26 g/mol, XLogP of 3.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxybenzo[a]phenalen-7-one is sourced from PubChem (CID 90474033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).