(2Z)-6-hydroxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 218951
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: C\1(=C\c2cc3c(c(c2)OC)OCCO3)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)O)cc2c1OCCO2
• InChI: InChI=1S/C18H14O6/c1-21-15-7-10(8-16-18(15)23-5-4-22-16)6-14-17(20)12-3-2-11(19)9-13(12)24-14/h2-3,6-9,19H,4-5H2,1H3/b14-6-
• InChIKey: XURFTPFINOLREX-NSIKDUERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164274861
• PubChem CID: 16408887

CALCULATED PROPERTIES

• Acid pKa: 7.6523905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.251145
• LogD (pH = 7.4): 2.0629725
• Log P: 2.2541702
• Molar Refractivity: 86.4478 cm^3
• Polarizability: 32.7403 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds