8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one

• ChemBase ID: 182118
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c1(c(=O)c2c(oc1)c1c(OCCO1)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=c1c(coc2c1ccc1c2OCCO1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H16O6/c21-18-13-3-5-16-20(25-9-8-24-16)19(13)26-11-14(18)12-2-4-15-17(10-12)23-7-1-6-22-15/h2-5,10-11H,1,6-9H2
• InChIKey: VWGSDQNUBMTXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one
• IUPAC Traditional name: 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2H,3H-[1,4]dioxino[2,3-h]chromen-7-one

Database IDs

• PubChem SID: 164238028
• PubChem CID: 1181804

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.423793
• LogD (pH = 7.4): 2.423793
• Log P: 2.423793
• Molar Refractivity: 92.5204 cm^3
• Polarizability: 35.758354 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds