(2R,3R)-2-[7-(2,6-dimethylmorpholin-4-yl)-7-oxoheptyl]-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase ID: 188587
• Molecular Formular: C26H45NO4
• Molecular Mass: 435.6398
• Monoisotopic Mass: 435.33485893
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)CC(OC(C1)C)C
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CC(C)OC(C1)C)O
• InChI: InChI=1S/C26H45NO4/c1-4-5-8-11-23(28)16-14-22-15-17-25(29)24(22)12-9-6-7-10-13-26(30)27-18-20(2)31-21(3)19-27/h14,16,20-24,28H,4-13,15,17-19H2,1-3H3/b16-14+/t20?,21?,22-,23+,24+/m0/s1
• InChIKey: LSBXOTFRMIJYQL-IJWLLEGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-[7-(2,6-dimethylmorpholin-4-yl)-7-oxoheptyl]-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-2-[7-(2,6-dimethylmorpholin-4-yl)-7-oxoheptyl]-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

Database IDs

• PubChem SID: 164244497
• PubChem CID: 16397143

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.995104
• LogD (pH = 7.4): 4.995108
• Log P: 4.995108
• Molar Refractivity: 126.4077 cm^3
• Polarizability: 49.5078 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds