methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate

C13H10O6 — CID 5098884

IUPACmethyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1
InChIInChI=1S/C13H10O6/c1-19-13(18)7-4-6-2-3-8(14)11(16)10(6)12(17)9(15)5-7/h2-5,14,16H,1H3,(H,15,17)
InChIKeyDQWQITFUWFBXON-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.10
Rot. Bonds1

About methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate

methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 5098884) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID5098884
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Namemethyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1
InChIInChI=1S/C13H10O6/c1-19-13(18)7-4-6-2-3-8(14)11(16)10(6)12(17)9(15)5-7/h2-5,14,16H,1H3,(H,15,17)
InChIKeyDQWQITFUWFBXON-UHFFFAOYSA-N
XLogP1.10
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.10
H-Bond Donors ≤ 53
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 methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 5098884) is methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1.
What is the InChIKey of methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is DQWQITFUWFBXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6/c1-19-13(18)7-4-6-2-3-8(14)11(16)10(6)12(17)9(15)5-7/h2-5,14,16H,1H3,(H,15,17).
What are the key properties of methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 262.22 g/mol, XLogP of 1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 5098884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).