9-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one

• ChemBase ID: 185771
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: C12=C(Oc3c(C1CC(=O)c1ccc(cc1)O)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CC1C2=C(Oc3c1cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C23H22O4/c1-23(2)12-19(26)22-17(11-18(25)14-7-9-15(24)10-8-14)16-5-3-4-6-20(16)27-21(22)13-23/h3-10,17,24H,11-13H2,1-2H3
• InChIKey: MGJUOHMAFACQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one
• IUPAC Traditional name: 9-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

Database IDs

• PubChem SID: 164241681
• PubChem CID: 2865912

CALCULATED PROPERTIES

• Acid pKa: 7.774224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.910591
• LogD (pH = 7.4): 3.761056
• Log P: 3.9128792
• Molar Refractivity: 104.2787 cm^3
• Polarizability: 39.878468 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds