9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^{1,11}.0^{4,8}]tetradecane-2,6,13-trione

• ChemBase ID: 106172
• Molecular Formular: C15H18O8
• Molecular Mass: 326.29862
• Monoisotopic Mass: 326.10016754
• SMILES: CC(C)(C)C1(O)CC2OC(=O)CC32C(=O)OC2OC(=O)C(O)C132
• Canonical SMILES: O=C1OC2C3(C1)C(=O)OC1C3(C(C2)(O)C(C)(C)C)C(O)C(=O)O1
• InChI: InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3
• InChIKey: MOLPUWBMSBJXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^{1,11}.0^{4,8}]tetradecane-2,6,13-trione
• IUPAC Traditional name: 9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^{1,11}.0^{4,8}]tetradecane-2,6,13-trione
• Synonyms: BILOBALIDE

Database IDs

• CAS Number: 33570-04-6
• PubChem SID: 162087668
• PubChem CID: 545839

CALCULATED PROPERTIES

• Acid pKa: 11.97425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28442824
• LogD (pH = 7.4): -0.28443965
• Log P: -0.5177614
• Molar Refractivity: 69.9879 cm^3
• Polarizability: 29.278425 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C