2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 128040
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: COc1c(O)ccc2c1O/C(=C/c1ccc(c(c1)O)O)/C2=O
• Canonical SMILES: COc1c(O)ccc2c1O/C(=C/c1ccc(c(c1)O)O)/C2=O
• InChI: InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3
• InChIKey: PFRGTMTYWMVLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: leptosidin
• Synonyms: Leptosidin

Database IDs

• CAS Number: 486-214-8
• PubChem SID: 162222356
• PubChem CID: 9900932; 5281257
• Wikipedia Title: Leptosidin

CALCULATED PROPERTIES

• Acid pKa: 8.127151
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.132891
• LogD (pH = 7.4): 2.0578768
• Log P: 2.133907
• Molar Refractivity: 79.4522 cm^3
• Polarizability: 29.655746 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true