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

C12H10O5 — CID 71505383

IUPAC3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one
SMILESCOc1cc2cccc(=O)c(O)c2c(O)c1O
InChIInChI=1S/C12H10O5/c1-17-8-5-6-3-2-4-7(13)10(14)9(6)12(16)11(8)15/h2-5,15-16H,1H3,(H,13,14)
InChIKeyAVXUFKREYSJNGT-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.33
Rot. Bonds1

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

3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one (PubChem CID 71505383) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one
PubChem CID71505383
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one
SMILESCOc1cc2cccc(=O)c(O)c2c(O)c1O
InChIInChI=1S/C12H10O5/c1-17-8-5-6-3-2-4-7(13)10(14)9(6)12(16)11(8)15/h2-5,15-16H,1H3,(H,13,14)
InChIKeyAVXUFKREYSJNGT-UHFFFAOYSA-N
XLogP1.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.33
H-Bond Donors ≤ 53
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 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one?
The IUPAC name of 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one (CID 71505383) is 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one.
What is the SMILES notation for 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one?
The canonical SMILES for 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one is COc1cc2cccc(=O)c(O)c2c(O)c1O.
What is the InChIKey of 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one?
The InChIKey is AVXUFKREYSJNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-17-8-5-6-3-2-4-7(13)10(14)9(6)12(16)11(8)15/h2-5,15-16H,1H3,(H,13,14).
What are the key properties of 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one?
3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one has a molecular weight of 234.21 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2-methoxybenzo[7]annulen-6-one is sourced from PubChem (CID 71505383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).