(2R,14R,15S)-2,15-dimethylspiro[tetracyclo[8.7.0.02,7.011,15]heptadecane-14,2'-thiiran]-7-en-5-ol

• ChemBase ID: 184575
• Molecular Formular: C20H30OS
• Molecular Mass: 318.5166
• Monoisotopic Mass: 318.20173658
• SMILES: [C@@]12([C@@]3(C(C4C([C@@]5(C(=CC4)CC(CC5)O)C)CC3)CC2)C)SC1
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@@]32CS3)C)C1)C
• InChI: InChI=1S/C20H30OS/c1-18-8-5-14(21)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19)12-22-20/h3,14-17,21H,4-12H2,1-2H3/t14?,15?,16?,17?,18-,19-,20-/m0/s1
• InChIKey: DBMAUQKFWFYPTE-YAQFZYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-2,15-dimethylspiro[tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14,2'-thiiran]-7-en-5-ol
• IUPAC Traditional name: (2R,14R,15S)-2,15-dimethylspiro[tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14,2'-thiiran]-7-en-5-ol

Database IDs

• PubChem SID: 164240485
• PubChem CID: 16396016

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7215583
• LogD (pH = 7.4): 3.7215583
• Log P: 3.7215583
• Molar Refractivity: 94.383 cm^3
• Polarizability: 37.375816 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds