pent-4-yn-2-yl (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

• ChemBase ID: 186526
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: C1(=O)[C@@H]2C(C(=O)OC(CC#C)C)C(C[C@@](O1)(C2)C)C
• Canonical SMILES: C#CCC(OC(=O)C1C(C)C[C@@]2(C[C@@H]1C(=O)O2)C)C
• InChI: InChI=1S/C15H20O4/c1-5-6-10(3)18-14(17)12-9(2)7-15(4)8-11(12)13(16)19-15/h1,9-12H,6-8H2,2-4H3/t9?,10?,11?,12?,15-/m1/s1
• InChIKey: OBVSWDKFQWVQOD-WIRAZVARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-yn-2-yl (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
• IUPAC Traditional name: pent-4-yn-2-yl (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

Database IDs

• PubChem SID: 164242436
• PubChem CID: 16396605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0374627
• LogD (pH = 7.4): 2.0374627
• Log P: 2.0374627
• Molar Refractivity: 68.973 cm^3
• Polarizability: 27.364626 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds