6-hexyl-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 188507
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: c12c(c(c(c(=O)o1)CCCCCC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H26O3/c1-6-7-8-9-10-16-13(3)18-11-17-12(2)15(5)23-19(17)14(4)20(18)24-21(16)22/h11H,6-10H2,1-5H3
• InChIKey: CKWHPWCBDJPSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-hexyl-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164244417
• PubChem CID: 1781152

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0866756
• LogD (pH = 7.4): 6.0866756
• Log P: 6.0866756
• Molar Refractivity: 97.2659 cm^3
• Polarizability: 38.27763 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds