1,9-dihydroxy-5,5-dimethyl-8-oxatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),10,12,14-tetraene-3,16-dione

• ChemBase ID: 183933
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: C12(C(OC3=C1C(=O)CC(C3)(C)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C1(O)C(=O)c3c(C1(O2)O)cccc3
• InChI: InChI=1S/C17H16O5/c1-15(2)7-11(18)13-12(8-15)22-17(21)10-6-4-3-5-9(10)14(19)16(13,17)20/h3-6,20-21H,7-8H2,1-2H3
• InChIKey: XTAJCEXGQZCDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dihydroxy-5,5-dimethyl-8-oxatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2(7),10,12,14-tetraene-3,16-dione
• IUPAC Traditional name: 1,9-dihydroxy-5,5-dimethyl-8-oxatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2(7),10,12,14-tetraene-3,16-dione

Database IDs

• PubChem SID: 164239843
• PubChem CID: 3729357

CALCULATED PROPERTIES

• Acid pKa: 9.641234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4438269
• LogD (pH = 7.4): 1.4413755
• Log P: 1.4438583
• Molar Refractivity: 78.6285 cm^3
• Polarizability: 30.244284 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds