3,9-dicarboxy-5-hydroxy-1,4,8-trioxo-2,3,4,4b,5,6,7,8,8a,9-decahydro-1H-fluoren-2-yl

• ChemBase ID: 127703
• Molecular Formular: C15H3O8
• Molecular Mass: 311.17952
• Monoisotopic Mass: 310.98279206
• SMILES: [C]1[C]C(=O)[C]2[C](C3=C([C]2[C]1O)C(=O)[C]([C]C3=O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C]1[C]C(=O)C2=C(C1=O)[C]1[C](O)[C][C]C(=O)[C]1[C]2C(=O)O
• InChI: InChI=1S/C15H3O8/c16-5-1-2-6(17)9-8(5)11-10(12(9)15(22)23)7(18)3-4(13(11)19)14(20)21/h16H,(H,20,21)(H,22,23)
• InChIKey: JPXGMNFPOOSTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-dicarboxy-5-hydroxy-1,4,8-trioxo-2,3,4,4b,5,6,7,8,8a,9-decahydro-1H-fluoren-2-yl
• IUPAC Traditional name: 3,9-dicarboxy-5-hydroxy-1,4,8-trioxo-2,3,4b,5,6,7,8a,9-octahydrofluoren-2-yl
• Synonyms: Hipposudoric acid

Database IDs

• CAS Number: 851367-73-2
• PubChem SID: 162222021
• PubChem CID: 71308217
• Chemspider ID: 21474973
• Wikipedia Title: Hipposudoric_acid

CALCULATED PROPERTIES

• Acid pKa: 2.6506438
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.959714
• LogD (pH = 7.4): -7.8952885
• Log P: -1.9045485
• Molar Refractivity: 65.2522 cm^3
• Polarizability: 27.116209 Å^3
• Polar Surface Area: 146.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Red

Safety Information

• Safety Statements: R