4-(3-hydroxy-4-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase ID: 220627
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c12c3c(C(=O)CC(O3)c3cc(c(cc3)OC)O)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H20O6/c1-10-7-18-20(11(2)12(3)22(25)28-18)21-19(10)15(24)9-17(27-21)13-5-6-16(26-4)14(23)8-13/h5-8,17,23H,9H2,1-4H3
• InChIKey: HGGNIRHLMOHKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-4-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione
• IUPAC Traditional name: 4-(3-hydroxy-4-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione

Database IDs

• PubChem SID: 164276537
• PubChem CID: 42648631

CALCULATED PROPERTIES

• Acid pKa: 9.793738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6530259
• LogD (pH = 7.4): 3.651309
• Log P: 3.6530478
• Molar Refractivity: 102.9621 cm^3
• Polarizability: 39.404655 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds