(2R,14R,15R)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 262344
• Molecular Formular: C22H28O3
• Molecular Mass: 340.45592
• Monoisotopic Mass: 340.20384476
• SMILES: [C@@]12([C@@](C#C)(OC(=O)C)CCC1C1C([C@@H]3C(=CC(=O)CC3)CC1)CC2)C
• Canonical SMILES: C#C[C@@]1(CCC2[C@@]1(C)CCC1C2CCC2=CC(=O)CC[C@H]12)OC(=O)C
• InChI: InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18?,19?,20?,21+,22-/m0/s1
• InChIKey: IMONTRJLAWHYGT-HZIZDFBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15R)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (2R,14R,15R)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• Synonyms: (2R,14R,15R)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

Database IDs

• MDL Number: MFCD12913138
• PubChem SID: 164318254
• PubChem CID: 45792036

CALCULATED PROPERTIES

• Acid pKa: 19.278292
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6583533
• LogD (pH = 7.4): 3.6583533
• Log P: 3.6583533
• Molar Refractivity: 96.576 cm^3
• Polarizability: 37.83097 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.926

Product Information

• Purity: 95%