(3S,7S,8R,9E,12S)-8-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione

• ChemBase ID: 306094
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: C1=C2C[C@H]3[C@H]([C@@H](C=C(C[C@@H]1OC2=O)C)O)C(=C)C(=O)O3
• Canonical SMILES: CC1=C[C@@H](O)[C@H]2[C@H](CC3=C[C@H](C1)OC3=O)OC(=O)C2=C
• InChI: InChI=1S/C15H16O5/c1-7-3-10-5-9(15(18)19-10)6-12-13(11(16)4-7)8(2)14(17)20-12/h4-5,10-13,16H,2-3,6H2,1H3/b7-4+/t10-,11+,12-,13-/m0/s1
• InChIKey: RQKBQYCLJOXSOL-IDUHEPEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8R,9E,12S)-8-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.0^3,^7]pentadeca-1(15),9-diene-5,14-dione
• IUPAC Traditional name: (3S,7S,8R,9E,12S)-8-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.0^3,^7]pentadeca-1(15),9-diene-5,14-dione
• Synonyms: BBP02816

CALCULATED PROPERTIES

• Acid pKa: 14.347105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3296908
• LogD (pH = 7.4): 1.3296908
• Log P: 1.3296908
• Molar Refractivity: 71.2576 cm^3
• Polarizability: 27.649475 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder