methyl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

• ChemBase ID: 187501
• Molecular Formular: C21H36O4
• Molecular Mass: 352.50814
• Monoisotopic Mass: 352.26135963
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)OC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)O
• InChI: InChI=1S/C21H36O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13,15,17-19,22H,3-12,14,16H2,1-2H3/b15-13+/t17-,18-,19+/m0/s1
• InChIKey: ITRBVGLWLFOKTQ-DQUZTPNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• IUPAC Traditional name: methyl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

Database IDs

• PubChem SID: 164243411
• PubChem CID: 11873547

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.885943
• LogD (pH = 7.4): 4.8859434
• Log P: 4.8859434
• Molar Refractivity: 101.6491 cm^3
• Polarizability: 39.892128 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds