8,8,10-trimethyl-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione

• ChemBase ID: 219152
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c12c(C(=O)CC(O2)(C)C)cc2c(c1C)oc(=O)cc2CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1C(=O)CC(Oc1c2C)(C)C
• InChI: InChI=1S/C18H20O4/c1-5-6-11-7-15(20)21-16-10(2)17-13(8-12(11)16)14(19)9-18(3,4)22-17/h7-8H,5-6,9H2,1-4H3
• InChIKey: MBCCFAAVLAZPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8,10-trimethyl-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione
• IUPAC Traditional name: 8,8,10-trimethyl-4-propyl-7H-pyrano[3,2-g]chromene-2,6-dione

Database IDs

• PubChem SID: 164275062
• PubChem CID: 16409070

CALCULATED PROPERTIES

• Acid pKa: 15.04097
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5207827
• LogD (pH = 7.4): 3.5207827
• Log P: 3.5207827
• Molar Refractivity: 84.1371 cm^3
• Polarizability: 32.19904 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds