5-hydroxy-3-(4-methoxyphenyl)-10-(thiophen-2-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227988
• Molecular Formular: C23H16O6S
• Molecular Mass: 420.43454
• Monoisotopic Mass: 420.06675923
• SMILES: c12c(c3c(OC(=O)CC3c3sccc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccs1
• InChI: InChI=1S/C23H16O6S/c1-27-13-6-4-12(5-7-13)15-11-28-23-20-14(18-3-2-8-30-18)9-19(25)29-17(20)10-16(24)21(23)22(15)26/h2-8,10-11,14,24H,9H2,1H3
• InChIKey: CAWKBSGIRPOJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-10-(thiophen-2-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-3-(4-methoxyphenyl)-10-(thiophen-2-yl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283898
• PubChem CID: 71755107

CALCULATED PROPERTIES

• Acid pKa: 8.055677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7717633
• LogD (pH = 7.4): 4.687055
• Log P: 4.7729597
• Molar Refractivity: 110.1921 cm^3
• Polarizability: 42.21398 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds