3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one

C13H12O6 — CID 52917923

IUPAC3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one
SMILESCOc1cc2cc(CO)cc(=O)c(O)c2c(O)c1O
InChIInChI=1S/C13H12O6/c1-19-9-4-7-2-6(5-14)3-8(15)11(16)10(7)13(18)12(9)17/h2-4,14,17-18H,5H2,1H3,(H,15,16)
InChIKeyYBKGUAGUNGRAGO-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.82
Rot. Bonds2

About 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one

3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one (PubChem CID 52917923) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one
PubChem CID52917923
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one
SMILESCOc1cc2cc(CO)cc(=O)c(O)c2c(O)c1O
InChIInChI=1S/C13H12O6/c1-19-9-4-7-2-6(5-14)3-8(15)11(16)10(7)13(18)12(9)17/h2-4,14,17-18H,5H2,1H3,(H,15,16)
InChIKeyYBKGUAGUNGRAGO-UHFFFAOYSA-N
XLogP0.82
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one?
The IUPAC name of 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one (CID 52917923) is 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one.
What is the SMILES notation for 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one?
The canonical SMILES for 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one is COc1cc2cc(CO)cc(=O)c(O)c2c(O)c1O.
What is the InChIKey of 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one?
The InChIKey is YBKGUAGUNGRAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-19-9-4-7-2-6(5-14)3-8(15)11(16)10(7)13(18)12(9)17/h2-4,14,17-18H,5H2,1H3,(H,15,16).
What are the key properties of 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one?
3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one has a molecular weight of 264.23 g/mol, XLogP of 0.82, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one is sourced from PubChem (CID 52917923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).