10-ethyl-2,2,5-trimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-8-one

• ChemBase ID: 201467
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c12c3c(cc(=O)oc3cc(c1CCC(O2)(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c1OC(C)(C)CCc1c(c2)C
• InChI: InChI=1S/C17H20O3/c1-5-11-9-14(18)19-13-8-10(2)12-6-7-17(3,4)20-16(12)15(11)13/h8-9H,5-7H2,1-4H3
• InChIKey: ORTPONDFCZXOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-ethyl-2,2,5-trimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-8-one
• IUPAC Traditional name: 10-ethyl-2,2,5-trimethyl-3H,4H-pyrano[2,3-f]chromen-8-one

Database IDs

• PubChem SID: 164257377
• PubChem CID: 908848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.064682
• LogD (pH = 7.4): 4.064682
• Log P: 4.064682
• Molar Refractivity: 78.9036 cm^3
• Polarizability: 30.220985 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds