(2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-[7-oxo-7-(pyrrolidin-1-yl)heptyl]cyclopentan-1-one

• ChemBase ID: 189651
• Molecular Formular: C24H41NO3
• Molecular Mass: 391.58724
• Monoisotopic Mass: 391.30864418
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CCCC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC1)O
• InChI: InChI=1S/C24H41NO3/c1-2-3-6-11-21(26)16-14-20-15-17-23(27)22(20)12-7-4-5-8-13-24(28)25-18-9-10-19-25/h14,16,20-22,26H,2-13,15,17-19H2,1H3/b16-14+/t20-,21-,22+/m0/s1
• InChIKey: WUYWPOIYJBGJTK-CPLSZTBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-[7-oxo-7-(pyrrolidin-1-yl)heptyl]cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-[7-oxo-7-(pyrrolidin-1-yl)heptyl]cyclopentan-1-one

Database IDs

• PubChem SID: 164245561
• PubChem CID: 11874048

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7862544
• LogD (pH = 7.4): 4.7862563
• Log P: 4.7862563
• Molar Refractivity: 116.0366 cm^3
• Polarizability: 45.133324 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds