(1S,10R)-1-methyl-5-(propan-2-yl)-13-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4,11(15)-triene-3,6,14-trione

• ChemBase ID: 304922
• Molecular Formular: C20H22O4
• Molecular Mass: 326.38628
• Monoisotopic Mass: 326.15180918
• SMILES: C1C2=C([C@H]3[C@](C1)(C1=C(CC3)C(=O)C(=CC1=O)C(C)C)C)COC2=O
• Canonical SMILES: O=C1C=C(C(C)C)C(=O)C2=C1[C@@]1(C)CCC3=C([C@@H]1CC2)COC3=O
• InChI: InChI=1S/C20H22O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h8,10,15H,4-7,9H2,1-3H3/t15-,20-/m0/s1
• InChIKey: SZTABFBXCBBJRR-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R)-1-methyl-5-(propan-2-yl)-13-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),4,11(15)-triene-3,6,14-trione
• IUPAC Traditional name: (1S,10R)-5-isopropyl-1-methyl-13-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),4,11(15)-triene-3,6,14-trione
• Synonyms: Triptoquinonide

Database IDs

• CAS Number: 163513-81-3

CALCULATED PROPERTIES

• Acid pKa: 14.886861
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6007879
• LogD (pH = 7.4): 3.6007879
• Log P: 3.6007879
• Molar Refractivity: 91.3019 cm^3
• Polarizability: 34.843693 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder