5-methoxy-8,8-dimethyl-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,10-dione

• ChemBase ID: 210560
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c12c3c(c(cc(=O)o3)CCC)c(cc1OC(CC2=O)(C)C)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC)cc1c2C(=O)CC(O1)(C)C
• InChI: InChI=1S/C18H20O5/c1-5-6-10-7-14(20)22-17-15(10)12(21-4)8-13-16(17)11(19)9-18(2,3)23-13/h7-8H,5-6,9H2,1-4H3
• InChIKey: ABYUGVJPSYHIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-8,8-dimethyl-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,10-dione
• IUPAC Traditional name: 5-methoxy-8,8-dimethyl-4-propyl-9H-pyrano[2,3-h]chromene-2,10-dione

Database IDs

• PubChem SID: 164266470
• PubChem CID: 1793359

CALCULATED PROPERTIES

• Acid pKa: 14.528044
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.84969
• LogD (pH = 7.4): 2.84969
• Log P: 2.84969
• Molar Refractivity: 85.5591 cm^3
• Polarizability: 32.971268 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds