(4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid

C15H10O4 — CID 7173899

IUPAC(4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1
InChIInChI=1S/C15H10O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7,11-12H,(H,18,19)/t11-,12+/m1/s1
InChIKeyJSNSEPDABRQMBB-NEPJUHHUSA-N
MW254.24 g/mol
LogP1.88
Rot. Bonds1

About (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid

(4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid (PubChem CID 7173899) has the molecular formula C15H10O4 and a molecular weight of 254.24 g/mol. Its IUPAC name is (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid.

Molecular Properties

Compound Name(4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
PubChem CID7173899
Molecular FormulaC15H10O4
Molecular Weight254.24 g/mol
Exact Mass254.06
IUPAC Name(4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1
InChIInChI=1S/C15H10O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7,11-12H,(H,18,19)/t11-,12+/m1/s1
InChIKeyJSNSEPDABRQMBB-NEPJUHHUSA-N
XLogP1.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid?
The IUPAC name of (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid (CID 7173899) is (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid.
What is the SMILES notation for (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid?
The canonical SMILES for (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid is O=C(O)C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1.
What is the InChIKey of (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid?
The InChIKey is JSNSEPDABRQMBB-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H10O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7,11-12H,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid?
(4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid is sourced from PubChem (CID 7173899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).