7-(2,3-dihydroxy-3-methylbutoxy)-6-methoxy-2H-chromen-2-one

• ChemBase ID: 193831
• Molecular Formular: C15H18O6
• Molecular Mass: 294.29982
• Monoisotopic Mass: 294.1103383
• SMILES: c12oc(=O)ccc2cc(c(c1)OCC(C(O)(C)C)O)OC
• Canonical SMILES: COc1cc2ccc(=O)oc2cc1OCC(C(O)(C)C)O
• InChI: InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3
• InChIKey: WXTWDABXJFQNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydroxy-3-methylbutoxy)-6-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 7-(2,3-dihydroxy-3-methylbutoxy)-6-methoxychromen-2-one

Database IDs

• PubChem SID: 164249741
• PubChem CID: 3604942

CALCULATED PROPERTIES

• Acid pKa: 13.196434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8447318
• LogD (pH = 7.4): 0.84473115
• Log P: 0.8447318
• Molar Refractivity: 75.7868 cm^3
• Polarizability: 29.4023 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds