methyl 2-[1-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidin-4-yl]acetate

• ChemBase ID: 225468
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(CC(=O)OC)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H29NO6/c1-14-13-31-23-16(3)24-20(12-19(14)23)15(2)18(25(29)32-24)5-6-21(27)26-9-7-17(8-10-26)11-22(28)30-4/h12-13,17H,5-11H2,1-4H3
• InChIKey: YOALPMBEIMPXPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidin-4-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidin-4-yl]acetate

Database IDs

• PubChem SID: 164281378
• PubChem CID: 56763665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.28118
• LogD (pH = 7.4): 3.281182
• Log P: 3.281182
• Molar Refractivity: 119.3203 cm^3
• Polarizability: 46.954613 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds