(2S,5S,15S)-2,15-dimethylspiro[tetracyclo[8.7.0.02,7.011,15]heptadecane-5,2'-thiirane]-14-one

• ChemBase ID: 185173
• Molecular Formular: C20H30OS
• Molecular Mass: 318.5166
• Monoisotopic Mass: 318.20173658
• SMILES: [C@]12(C3C(C4[C@@](C(=O)CC4)(CC3)C)CCC1C[C@@]1(SC1)CC2)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CC[C@]1(C2)CS1
• InChI: InChI=1S/C20H30OS/c1-18-9-10-20(12-22-20)11-13(18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)18/h13-16H,3-12H2,1-2H3/t13?,14?,15?,16?,18-,19-,20-/m0/s1
• InChIKey: KSPZUKSBROMILS-NJCWFNFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,15S)-2,15-dimethylspiro[tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,2'-thiirane]-14-one
• IUPAC Traditional name: (2S,5S,15S)-2,15-dimethylspiro[tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,2'-thiirane]-14-one

Database IDs

• PubChem SID: 164241083
• PubChem CID: 16396202

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6906657
• LogD (pH = 7.4): 4.6906657
• Log P: 4.6906657
• Molar Refractivity: 92.7107 cm^3
• Polarizability: 37.064823 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds