(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl (2Z)-2-methylbut-2-enoate

• ChemBase ID: 305715
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: C1=C2C[C@@H]([C@@H]3[C@@H](C=C(C[C@@H]1OC2=O)C)OC(=O)C3=C)OC(=O)/C(=C\C)/C
• Canonical SMILES: C/C=C(\C(=O)O[C@H]1CC2=C[C@@H](OC2=O)CC(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)/C
• InChI: InChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7+,11-5-/t14-,15+,16-,17-/m0/s1
• InChIKey: FTPHYXGWMIZVMP-RZYABJHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0^4,^8]pentadeca-1(15),9-dien-3-yl (2Z)-2-methylbut-2-enoate
• IUPAC Traditional name: (3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0^4,^8]pentadeca-1(15),9-dien-3-yl (2Z)-2-methylbut-2-enoate
• Synonyms: Scabertopin

Database IDs

• CAS Number: 185213-52-9

CALCULATED PROPERTIES

• Acid pKa: 15.24548
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.542628
• LogD (pH = 7.4): 3.542628
• Log P: 3.542628
• Molar Refractivity: 95.0874 cm^3
• Polarizability: 36.74881 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder