(1R,5S,8R,9S,12R,14R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase ID: 201542
• Molecular Formular: C21H33NO4
• Molecular Mass: 363.49102
• Monoisotopic Mass: 363.24095854
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CC(OC(C3)C)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C21H33NO4/c1-12-5-6-17-15(11-22-9-13(2)24-14(3)10-22)18(23)25-21(17)16(12)7-8-20(4)19(21)26-20/h12-17,19H,5-11H2,1-4H3/t12-,13?,14?,15?,16+,17+,19-,20-,21-/m1/s1
• InChIKey: RUZUDZSTUUEQRC-CQADDZFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

Database IDs

• PubChem SID: 164257452
• PubChem CID: 16399875

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5715218
• LogD (pH = 7.4): 2.2755487
• Log P: 2.7484822
• Molar Refractivity: 97.3417 cm^3
• Polarizability: 39.451405 Å^3
• Polar Surface Area: 51.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds