methyl (6S)-6-hydroxy-8-methoxy(5,5,6,7,7-2H5)octanoate

• ChemBase ID: 170743
• Molecular Formular: C10H20O4
• Molecular Mass: 204.2634
• Monoisotopic Mass: 204.13615912
• SMILES: C(=O)(CCCC[C@@H](CCOC)O)OC
• Canonical SMILES: COCC[C@H](CCCCC(=O)OC)O
• InChI: InChI=1S/C10H20O4/c1-13-8-7-9(11)5-3-4-6-10(12)14-2/h9,11H,3-8H2,1-2H3/t9-/m0/s1
• InChIKey: RYOMNORHIXLLKX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (6S)-6-hydroxy-8-methoxy(5,5,6,7,7-^2H₅)octanoate
• IUPAC Traditional name: methyl (6S)-6-hydroxy-8-methoxy(5,5,6,7,7-^2H₅)octanoate
• Synonyms: (6S)-6-Hydroxy-8-methoxy-octanoic Acid Methyl Ester-d5

Database IDs

• PubChem SID: 164226653
• PubChem CID: 71749119

CALCULATED PROPERTIES

• Acid pKa: 15.187109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59286284
• LogD (pH = 7.4): 0.59286284
• Log P: 0.59286284
• Molar Refractivity: 53.3505 cm^3
• Polarizability: 21.262857 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator