4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)-3-methyloxetan-2-one

• ChemBase ID: 104958
• Molecular Formular: C20H34O4
• Molecular Mass: 338.48156
• Monoisotopic Mass: 338.24570957
• SMILES: CCC(C)C(O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C1OC(=O)C1C
• Canonical SMILES: CCC(C(C(C(=O)C(/C=C(/CC(C1OC(=O)C1C)C)\C)C)C)O)C
• InChI: InChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3
• InChIKey: WOISDAHQBUYEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)-3-methyloxetan-2-one
• IUPAC Traditional name: 4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)-3-methyloxetan-2-one
• Synonyms: 3,11-Dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxo-6-tetradecenoic acid 1,3-lactone; EBELACTONE A

Database IDs

• CAS Number: 76808-16-7
• PubChem SID: 162093596
• PubChem CID: 6369652

CALCULATED PROPERTIES

• Acid pKa: 14.498025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6314206
• LogD (pH = 7.4): 4.6314206
• Log P: 4.6314206
• Molar Refractivity: 96.1271 cm^3
• Polarizability: 38.051186 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: RQ7730000

DETAILS

MP Biomedicals - 02157894

Inhibitor for esterase, lipase and N-formyl-methionine aminopeptidase.

REFERENCES

• Uotani, K., et al., J. Antibiotics , 35 : 1670 (1982).