7-hydroxy-2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one

• ChemBase ID: 185684
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)C)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1oc2c(C)c(O)ccc2c(=O)c1c1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H18O5/c1-10-8-16-17(24-7-6-23-16)9-14(10)18-12(3)25-20-11(2)15(21)5-4-13(20)19(18)22/h4-5,8-9,21H,6-7H2,1-3H3
• InChIKey: WEPODFBTOANJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

Database IDs

• PubChem SID: 164241594
• PubChem CID: 5413053

CALCULATED PROPERTIES

• Acid pKa: 6.909112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.759552
• LogD (pH = 7.4): 3.1722589
• Log P: 3.776051
• Molar Refractivity: 94.58 cm^3
• Polarizability: 35.558544 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3OH
• Classification: Derivatives & analogs of Natural Compounds