9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraene-3,16-dione

• ChemBase ID: 210012
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c12c(c3c(c(=O)o2)CCC3)c(cc2c1C(=O)CC(O2)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CC(=O)c2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C18H18O5/c1-18(2)8-11(19)15-13(23-18)7-12(21-3)14-9-5-4-6-10(9)17(20)22-16(14)15/h7H,4-6,8H2,1-3H3
• InChIKey: NJHNAYMJAKUUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraene-3,16-dione
• IUPAC Traditional name: 9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraene-3,16-dione

Database IDs

• PubChem SID: 164265922
• PubChem CID: 1789304

CALCULATED PROPERTIES

• Acid pKa: 14.5254345
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.336946
• LogD (pH = 7.4): 2.3369458
• Log P: 2.336946
• Molar Refractivity: 83.513 cm^3
• Polarizability: 32.251472 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds