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

• ChemBase ID: 228120
• Molecular Formular: C33H34O7
• Molecular Mass: 542.61886
• Monoisotopic Mass: 542.23045343
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(cc3)OCCCCCCCC)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C33H34O7/c1-3-4-5-6-7-8-17-38-24-15-11-21(12-16-24)25-18-29(35)40-28-19-27(34)31-32(36)26(20-39-33(31)30(25)28)22-9-13-23(37-2)14-10-22/h9-16,19-20,25,34H,3-8,17-18H2,1-2H3
• InChIKey: KIEPMLPCRBZYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284030
• PubChem CID: 71755237

CALCULATED PROPERTIES

• Acid pKa: 8.0563545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 7.803386
• LogD (pH = 7.4): 7.7187977
• Log P: 7.8045807
• Molar Refractivity: 151.966 cm^3
• Polarizability: 58.927677 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds