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

• ChemBase ID: 208751
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: c12c(c(cc(=O)o1)CCCC)cc1c(c2)OC(CC1)(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CCC(Oc1c2)(C)C
• InChI: InChI=1S/C18H22O3/c1-4-5-6-12-10-17(19)20-16-11-15-13(9-14(12)16)7-8-18(2,3)21-15/h9-11H,4-8H2,1-3H3
• InChIKey: ULBIKUSCEXAPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264661
• PubChem CID: 1785187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4403977
• LogD (pH = 7.4): 4.4403977
• Log P: 4.4403977
• Molar Refractivity: 83.0644 cm^3
• Polarizability: 32.138496 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds