(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 2-methylprop-2-enoate

• ChemBase ID: 305822
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• 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
• Canonical SMILES: CC1=C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](CC2=C[C@H](C1)OC2=O)OC(=O)C(=C)C
• InChI: InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14+,15-,16-/m0/s1
• InChIKey: JMUOPRSXUVOHFE-MCYOVBASSA-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 2-methylprop-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 2-methylprop-2-enoate
• Synonyms: Isodeoxyelephantopin

Database IDs

• CAS Number: 38927-54-7

CALCULATED PROPERTIES

• Acid pKa: 15.24548
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.155993
• LogD (pH = 7.4): 3.155993
• Log P: 3.155993
• Molar Refractivity: 89.4139 cm^3
• Polarizability: 34.915607 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder