3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one

C13H12O4 — CID 58733725

IUPAC3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one
SMILESCc1cc(=O)c(O)c2c(O)c(O)cc(C)c2c1
InChIInChI=1S/C13H12O4/c1-6-3-8-7(2)5-10(15)13(17)11(8)12(16)9(14)4-6/h3-5,15,17H,1-2H3,(H,14,16)
InChIKeyAYIWCQRCFFXLRT-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.93
Rot. Bonds

About 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one

3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one (PubChem CID 58733725) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one
PubChem CID58733725
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one
SMILESCc1cc(=O)c(O)c2c(O)c(O)cc(C)c2c1
InChIInChI=1S/C13H12O4/c1-6-3-8-7(2)5-10(15)13(17)11(8)12(16)9(14)4-6/h3-5,15,17H,1-2H3,(H,14,16)
InChIKeyAYIWCQRCFFXLRT-UHFFFAOYSA-N
XLogP1.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.93
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-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one?
The IUPAC name of 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one (CID 58733725) is 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one.
What is the SMILES notation for 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one?
The canonical SMILES for 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one is Cc1cc(=O)c(O)c2c(O)c(O)cc(C)c2c1.
What is the InChIKey of 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one?
The InChIKey is AYIWCQRCFFXLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-6-3-8-7(2)5-10(15)13(17)11(8)12(16)9(14)4-6/h3-5,15,17H,1-2H3,(H,14,16).
What are the key properties of 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one?
3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one has a molecular weight of 232.23 g/mol, XLogP of 1.93, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-1,8-dimethylbenzo[7]annulen-6-one is sourced from PubChem (CID 58733725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).