12-hydroxy-8-oxatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one

• ChemBase ID: 193747
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c12c(oc3c1cc(cc3)O)CCCC2=O
• Canonical SMILES: Oc1ccc2c(c1)c1C(=O)CCCc1o2
• InChI: InChI=1S/C12H10O3/c13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h4-6,13H,1-3H2
• InChIKey: MSOMYAAXIQYGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-3-one
• IUPAC Traditional name: 12-hydroxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-3-one

Database IDs

• PubChem SID: 164249657
• PubChem CID: 608764

CALCULATED PROPERTIES

• Acid pKa: 9.000177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.90064
• LogD (pH = 7.4): 1.890076
• Log P: 1.9007764
• Molar Refractivity: 55.1802 cm^3
• Polarizability: 21.999924 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds