3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 223049
• Molecular Formular: C20H14O5
• Molecular Mass: 334.32216
• Monoisotopic Mass: 334.08412355
• SMILES: c1(c2c(oc1)cc1oc(=O)ccc1c2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=c1ccc2c(o1)cc1c(c2)c(co1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H14O5/c21-20-5-3-13-8-14-15(11-24-18(14)10-17(13)25-20)12-2-4-16-19(9-12)23-7-1-6-22-16/h2-5,8-11H,1,6-7H2
• InChIKey: ZNNMJOAWDAQPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278959
• PubChem CID: 45490658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1628006
• LogD (pH = 7.4): 3.1628006
• Log P: 3.1628006
• Molar Refractivity: 91.3487 cm^3
• Polarizability: 37.178646 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds