4,8,8-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase ID: 208123
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c12c(c(cc(=O)o1)C)cc1c(c2)OC(CC1)(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc1c(c2)CCC(O1)(C)C
• InChI: InChI=1S/C15H16O3/c1-9-6-14(16)17-13-8-12-10(7-11(9)13)4-5-15(2,3)18-12/h6-8H,4-5H2,1-3H3
• InChIKey: UYWBIHHNIMDFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8,8-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC Traditional name: 4,8,8-trimethyl-6H,7H-pyrano[3,2-g]chromen-2-one

Database IDs

• PubChem SID: 164264033
• PubChem CID: 1782757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1066918
• LogD (pH = 7.4): 3.1066918
• Log P: 3.1066918
• Molar Refractivity: 69.2614 cm^3
• Polarizability: 26.613462 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds