10-(3-hydroxy-3-methylbut-1-yn-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 188703
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: O1C(=O)c2c3c(C1=O)cccc3c(C#CC(O)(C)C)cc2
• Canonical SMILES: O=C1OC(=O)c2c3c1ccc(c3ccc2)C#CC(O)(C)C
• InChI: InChI=1S/C17H12O4/c1-17(2,20)9-8-10-6-7-13-14-11(10)4-3-5-12(14)15(18)21-16(13)19/h3-7,20H,1-2H3
• InChIKey: REIOAPDEQYXHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-hydroxy-3-methylbut-1-yn-1-yl)-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 10-(3-hydroxy-3-methylbut-1-yn-1-yl)-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Database IDs

• PubChem SID: 164244613
• PubChem CID: 3818134

CALCULATED PROPERTIES

• Acid pKa: 13.697273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8157063
• LogD (pH = 7.4): 2.815706
• Log P: 2.8157063
• Molar Refractivity: 75.32 cm^3
• Polarizability: 30.293158 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds