(1R,4R,7R,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

• ChemBase ID: 156334
• Molecular Formular: C15H18O8
• Molecular Mass: 326.29862
• Monoisotopic Mass: 326.10016754
• SMILES: CC(C)(C)[C@@]1(C[C@H]2[C@]3(C41[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O
• Canonical SMILES: O=C1O[C@@H]2[C@]3(C1)C(=O)O[C@H]1C3([C@](C2)(O)C(C)(C)C)[C@@H](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/t6-,8-,11-,13+,14+,15?/m0/s1
• InChIKey: MOLPUWBMSBJXER-DXPZGIEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,7R,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^1,^1^1.0^4,^8]tetradecane-2,6,13-trione
• IUPAC Traditional name: (1R,4R,7R,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^1,^1^1.0^4,^8]tetradecane-2,6,13-trione
• Synonyms: Bilobalid; Bilobalid; (-)-Bilobalide

Database IDs

• CAS Number: 33570-04-6
• MDL Number: MFCD00132880
• PubChem SID: 162250472
• PubChem CID: 16219059

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

• RTECS: LV1665000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥96.0% (GC)
• Grade: analytical standard; purum
• Empirical Formula (Hill Notation): C15H18O8