2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid

C12H8O7 — CID 71359575

IUPAC2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid
SMILESO=C(O)c1c(O)c(O)c(O)c2c(O)c(=O)cccc12
InChIInChI=1S/C12H8O7/c13-5-3-1-2-4-6(8(5)14)9(15)11(17)10(16)7(4)12(18)19/h1-3,15-17H,(H,13,14)(H,18,19)
InChIKeyOOCCMTMYNITXPE-UHFFFAOYSA-N
MW264.19 g/mol
LogP0.72
Rot. Bonds1

About 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid

2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid (PubChem CID 71359575) has the molecular formula C12H8O7 and a molecular weight of 264.19 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid
PubChem CID71359575
Molecular FormulaC12H8O7
Molecular Weight264.19 g/mol
Exact Mass264.03
IUPAC Name2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid
SMILESO=C(O)c1c(O)c(O)c(O)c2c(O)c(=O)cccc12
InChIInChI=1S/C12H8O7/c13-5-3-1-2-4-6(8(5)14)9(15)11(17)10(16)7(4)12(18)19/h1-3,15-17H,(H,13,14)(H,18,19)
InChIKeyOOCCMTMYNITXPE-UHFFFAOYSA-N
XLogP0.72
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 50.72
H-Bond Donors ≤ 55
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 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid?
The IUPAC name of 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid (CID 71359575) is 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid?
The canonical SMILES for 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid is O=C(O)c1c(O)c(O)c(O)c2c(O)c(=O)cccc12.
What is the InChIKey of 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid?
The InChIKey is OOCCMTMYNITXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O7/c13-5-3-1-2-4-6(8(5)14)9(15)11(17)10(16)7(4)12(18)19/h1-3,15-17H,(H,13,14)(H,18,19).
What are the key properties of 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid?
2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid has a molecular weight of 264.19 g/mol, XLogP of 0.72, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid is sourced from PubChem (CID 71359575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).