4-butyl-8,8,10-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase ID: 200708
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OC(CC2)(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CCC(Oc1c2C)(C)C
• InChI: InChI=1S/C19H24O3/c1-5-6-7-13-11-16(20)21-18-12(2)17-14(10-15(13)18)8-9-19(3,4)22-17/h10-11H,5-9H2,1-4H3
• InChIKey: UBEFPYAIMCOTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8,8,10-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC Traditional name: 4-butyl-8,8,10-trimethyl-6H,7H-pyrano[3,2-g]chromen-2-one

Database IDs

• PubChem SID: 164256618
• PubChem CID: 1758682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9538193
• LogD (pH = 7.4): 4.9538193
• Log P: 4.9538193
• Molar Refractivity: 88.1056 cm^3
• Polarizability: 33.90566 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