3,4,5-trihydroxybenzo[7]annulen-6-one

C11H8O4 — CID 822798

IUPAC3,4,5-trihydroxybenzo[7]annulen-6-one
SMILESO=c1cccc2ccc(O)c(O)c2c1O
InChIInChI=1S/C11H8O4/c12-7-3-1-2-6-4-5-8(13)11(15)9(6)10(7)14/h1-5,13,15H,(H,12,14)
InChIKeyOLSYHLURTGEIBH-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.32
Rot. Bonds

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

3,4,5-trihydroxybenzo[7]annulen-6-one (PubChem CID 822798) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3,4,5-trihydroxybenzo[7]annulen-6-one.

Molecular Properties

Compound Name3,4,5-trihydroxybenzo[7]annulen-6-one
PubChem CID822798
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name3,4,5-trihydroxybenzo[7]annulen-6-one
SMILESO=c1cccc2ccc(O)c(O)c2c1O
InChIInChI=1S/C11H8O4/c12-7-3-1-2-6-4-5-8(13)11(15)9(6)10(7)14/h1-5,13,15H,(H,12,14)
InChIKeyOLSYHLURTGEIBH-UHFFFAOYSA-N
XLogP1.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3,4,5-trihydroxybenzo[7]annulen-6-one?
The IUPAC name of 3,4,5-trihydroxybenzo[7]annulen-6-one (CID 822798) is 3,4,5-trihydroxybenzo[7]annulen-6-one.
What is the SMILES notation for 3,4,5-trihydroxybenzo[7]annulen-6-one?
The canonical SMILES for 3,4,5-trihydroxybenzo[7]annulen-6-one is O=c1cccc2ccc(O)c(O)c2c1O.
What is the InChIKey of 3,4,5-trihydroxybenzo[7]annulen-6-one?
The InChIKey is OLSYHLURTGEIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c12-7-3-1-2-6-4-5-8(13)11(15)9(6)10(7)14/h1-5,13,15H,(H,12,14).
What are the key properties of 3,4,5-trihydroxybenzo[7]annulen-6-one?
3,4,5-trihydroxybenzo[7]annulen-6-one has a molecular weight of 204.18 g/mol, XLogP of 1.32, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxybenzo[7]annulen-6-one is sourced from PubChem (CID 822798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).