methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohex-1-ene-1-carboxylate

• ChemBase ID: 127938
• Molecular Formular: C16H26O3
• Molecular Mass: 266.37584
• Monoisotopic Mass: 266.18819469
• SMILES: O=C(C[C@@H](C)[C@@H]1CCC(=CC1)C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)C1=CC[C@@H](CC1)[C@@H](CC(=O)CC(C)C)C
• InChI: InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: IIWNDLDEVPJIBT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohex-1-ene-1-carboxylate
• IUPAC Traditional name: juvabione
• Synonyms: Juvabione

Database IDs

• CAS Number: 17904-27-7
• PubChem SID: 162222254
• PubChem CID: 442381
• Chemspider ID: 390830
• Wikipedia Title: Juvabione

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0244546
• LogD (pH = 7.4): 4.0244546
• Log P: 4.0244546
• Molar Refractivity: 76.7831 cm^3
• Polarizability: 30.063887 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true