4-(4-methoxyphenyl)-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromene-2-thione

• ChemBase ID: 219295
• Molecular Formular: C21H20O3S
• Molecular Mass: 352.4467
• Monoisotopic Mass: 352.1133155
• SMILES: c1(c2c(oc(=S)c1)cc1OC(CCc1c2)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=S)oc2c1cc1CCC(Oc1c2)(C)C
• InChI: InChI=1S/C21H20O3S/c1-21(2)9-8-14-10-17-16(13-4-6-15(22-3)7-5-13)11-20(25)23-19(17)12-18(14)24-21/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: LRXKJBRMVZKSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromene-2-thione
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8,8-dimethyl-6H,7H-pyrano[3,2-g]chromene-2-thione

Database IDs

• PubChem SID: 164275205
• PubChem CID: 16409206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.972694
• LogD (pH = 7.4): 4.972694
• Log P: 4.972694
• Molar Refractivity: 112.9862 cm^3
• Polarizability: 40.27613 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds