3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 222760
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c1(c2c(oc(=O)c1C)cc1c(c(co1)c1cc3c(OCCCO3)cc1)c2)C
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c(c1C)C)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H18O5/c1-12-13(2)22(23)27-20-10-19-16(9-15(12)20)17(11-26-19)14-4-5-18-21(8-14)25-7-3-6-24-18/h4-5,8-11H,3,6-7H2,1-2H3
• InChIKey: BSVRZRLNUPQQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164278670
• PubChem CID: 45490455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8577456
• LogD (pH = 7.4): 3.8577456
• Log P: 3.8577456
• Molar Refractivity: 99.9878 cm^3
• Polarizability: 40.867035 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