8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 195852
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)CCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33NO6/c1-6-10-17-15-21(27)30-22-16(2)19(13-12-18(17)22)29-20(26)11-8-7-9-14-25-23(28)31-24(3,4)5/h12-13,15H,6-11,14H2,1-5H3,(H,25,28)
• InChIKey: HXDGGBNSABOFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164251762
• PubChem CID: 3718403

CALCULATED PROPERTIES

• Acid pKa: 15.212976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0753527
• LogD (pH = 7.4): 5.0753527
• Log P: 5.0753527
• Molar Refractivity: 118.0953 cm^3
• Polarizability: 45.91025 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds