3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one

C14H14O4 — CID 58275162

IUPAC3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one
SMILESCc1cc(=O)c(O)c2c(O)c(O)c(C)c(C)c2c1
InChIInChI=1S/C14H14O4/c1-6-4-9-7(2)8(3)12(16)14(18)11(9)13(17)10(15)5-6/h4-5,16,18H,1-3H3,(H,15,17)
InChIKeyYFRJFZRMDFNDNG-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.24
Rot. Bonds

About 3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one

3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one (PubChem CID 58275162) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one
PubChem CID58275162
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one
SMILESCc1cc(=O)c(O)c2c(O)c(O)c(C)c(C)c2c1
InChIInChI=1S/C14H14O4/c1-6-4-9-7(2)8(3)12(16)14(18)11(9)13(17)10(15)5-6/h4-5,16,18H,1-3H3,(H,15,17)
InChIKeyYFRJFZRMDFNDNG-UHFFFAOYSA-N
XLogP2.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.24
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-1,2,8-trimethylbenzo[7]annulen-6-one?
The IUPAC name of 3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one (CID 58275162) is 3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one.
What is the SMILES notation for 3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one?
The canonical SMILES for 3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one is Cc1cc(=O)c(O)c2c(O)c(O)c(C)c(C)c2c1.
What is the InChIKey of 3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one?
The InChIKey is YFRJFZRMDFNDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-6-4-9-7(2)8(3)12(16)14(18)11(9)13(17)10(15)5-6/h4-5,16,18H,1-3H3,(H,15,17).
What are the key properties of 3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one?
3,4,5-trihydroxy-1,2,8-trimethylbenzo[7]annulen-6-one has a molecular weight of 246.26 g/mol, XLogP of 2.24, 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-1,2,8-trimethylbenzo[7]annulen-6-one is sourced from PubChem (CID 58275162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).