(4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 185957
• Molecular Formular: C22H35NO3
• Molecular Mass: 361.5182
• Monoisotopic Mass: 361.26169399
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CC(CCC1)(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC(C1)(C)C)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C22H35NO3/c1-14-7-5-9-21(4)11-16-17(18-22(14,21)26-18)15(19(24)25-16)12-23-10-6-8-20(2,3)13-23/h14-18H,5-13H2,1-4H3/t14-,15?,16+,17+,18?,21+,22?/m0/s1
• InChIKey: AWARIKSVYAKVLG-DJBSVUAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164241867
• PubChem CID: 16396424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26165527
• LogD (pH = 7.4): 1.5882587
• Log P: 3.6322923
• Molar Refractivity: 100.3334 cm^3
• Polarizability: 40.587906 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds