(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one

• ChemBase ID: 179249
• Molecular Formular: C23H32O2Si
• Molecular Mass: 368.58448
• Monoisotopic Mass: 368.2171568
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](C=C2)[C@H]2[C@](CC1)([C@](CC2)(O[Si](C)(C)C)C#C)C
• Canonical SMILES: C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@H]12)O[Si](C)(C)C
• InChI: InChI=1S/C23H32O2Si/c1-6-23(25-26(3,4)5)14-12-21-20-9-7-16-15-17(24)8-10-18(16)19(20)11-13-22(21,23)2/h1,7,9,15,18-21H,8,10-14H2,2-5H3/t18-,19+,20+,21-,22-,23-/m0/s1
• InChIKey: XUMYPJFULCJTDX-GOMYTPFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one
• Synonyms: (17α)-17-[(Trimethylsilyl)oxy]-19-norpregna-4,6-dien-20-yn-3-one; 17-O-Trimethylsilyl 6,7-Dehydro Norethindrone

Database IDs

• CAS Number: 300542-58-9
• PubChem SID: 164235159
• PubChem CID: 57102416

CALCULATED PROPERTIES

• Acid pKa: 19.691475
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.987
• LogD (pH = 7.4): 4.987
• Log P: 4.987
• Molar Refractivity: 104.667 cm^3
• Polarizability: 42.29645 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Tetrahydrofuran
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T796770

Tibolone intermediate.