9-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one

• ChemBase ID: 182759
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCCCO1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1oc2c3OCCCOc3ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18O6/c1-12-18(13-3-5-15-17(11-13)25-10-9-24-15)19(22)14-4-6-16-21(20(14)27-12)26-8-2-7-23-16/h3-6,11H,2,7-10H2,1H3
• InChIKey: IHISQUZYDQEYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one
• IUPAC Traditional name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-2H,3H,4H-[1,4]dioxepino[2,3-h]chromen-8-one

Database IDs

• PubChem SID: 164238669
• PubChem CID: 1753920

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.625866
• LogD (pH = 7.4): 2.625866
• Log P: 2.625866
• Molar Refractivity: 98.3395 cm^3
• Polarizability: 37.592884 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds