(2R,3R)-2-(7-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-7-oxoheptyl)-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase ID: 189366
• Molecular Formular: C27H45NO5
• Molecular Mass: 463.6499
• Monoisotopic Mass: 463.32977355
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)CCC2(CC1)OCCO2
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCC2(CC1)OCCO2)O
• InChI: InChI=1S/C27H45NO5/c1-2-3-6-9-23(29)14-12-22-13-15-25(30)24(22)10-7-4-5-8-11-26(31)28-18-16-27(17-19-28)32-20-21-33-27/h12,14,22-24,29H,2-11,13,15-21H2,1H3/b14-12+/t22-,23+,24+/m0/s1
• InChIKey: DIZAHSRKPFMGQP-KLJQYYAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(7-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-7-oxoheptyl)-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-2-(7-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-7-oxoheptyl)-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

Database IDs

• PubChem SID: 164245276
• PubChem CID: 16397309

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0442457
• LogD (pH = 7.4): 5.044249
• Log P: 5.044249
• Molar Refractivity: 130.3934 cm^3
• Polarizability: 51.319866 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds