2,3,4,5-tetrahydroxybenzo[7]annulen-6-one

C11H8O5 — CID 5281571

IUPAC2,3,4,5-tetrahydroxybenzo[7]annulen-6-one
SMILESO=c1cccc2cc(O)c(O)c(O)c2c1O
InChIInChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChIKeyWDGFFVCWBZVLCE-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.02
Rot. Bonds

About 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one

2,3,4,5-tetrahydroxybenzo[7]annulen-6-one (PubChem CID 5281571) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxybenzo[7]annulen-6-one
PubChem CID5281571
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name2,3,4,5-tetrahydroxybenzo[7]annulen-6-one
SMILESO=c1cccc2cc(O)c(O)c(O)c2c1O
InChIInChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChIKeyWDGFFVCWBZVLCE-UHFFFAOYSA-N
XLogP1.02
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one?
The IUPAC name of 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one (CID 5281571) is 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one.
What is the SMILES notation for 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one?
The canonical SMILES for 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one is O=c1cccc2cc(O)c(O)c(O)c2c1O.
What is the InChIKey of 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one?
The InChIKey is WDGFFVCWBZVLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14).
What are the key properties of 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one?
2,3,4,5-tetrahydroxybenzo[7]annulen-6-one has a molecular weight of 220.18 g/mol, XLogP of 1.02, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one is sourced from PubChem (CID 5281571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).