7,10-dimethyl-3-(piperidin-1-ylmethyl)-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

• ChemBase ID: 188139
• Molecular Formular: C20H31NO2
• Molecular Mass: 317.46564
• Monoisotopic Mass: 317.23547924
• SMILES: C1(C(=O)OC2C1CCC=C(CCC(=C2)C)C)CN1CCCCC1
• Canonical SMILES: CC1=CC2OC(=O)C(C2CCC=C(CC1)C)CN1CCCCC1
• InChI: InChI=1S/C20H31NO2/c1-15-7-6-8-17-18(14-21-11-4-3-5-12-21)20(22)23-19(17)13-16(2)10-9-15/h7,13,17-19H,3-6,8-12,14H2,1-2H3/b15-7+,16-13+
• InChIKey: BYFVAWVWHDPHGP-HLVCTGTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,10-dimethyl-3-(piperidin-1-ylmethyl)-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
• IUPAC Traditional name: 7,10-dimethyl-3-(piperidin-1-ylmethyl)-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

Database IDs

• PubChem SID: 164244049
• PubChem CID: 16396984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.568189
• LogD (pH = 7.4): 1.8547337
• Log P: 3.9528534
• Molar Refractivity: 95.7865 cm^3
• Polarizability: 37.196568 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds