(2S,4R,5R,15S)-2,4,15-trimethylspiro[tetracyclo[8.7.0.02,7.011,15]heptadecane-5,2'-thiirane]-14-one

• ChemBase ID: 184626
• Molecular Formular: C21H32OS
• Molecular Mass: 332.54318
• Monoisotopic Mass: 332.21738664
• SMILES: [C@@]12(C3C(C4[C@@](C(=O)CC4)(CC3)C)CCC2C[C@@]2(SC2)[C@@H](C1)C)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)C[C@@H](C)[C@]1(C2)CS1
• InChI: InChI=1S/C21H32OS/c1-13-10-20(3)14(11-21(13)12-23-21)4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20/h13-17H,4-12H2,1-3H3/t13-,14?,15?,16?,17?,19+,20+,21+/m1/s1
• InChIKey: RAGKRCXTWZPJJM-QRAYMXIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5R,15S)-2,4,15-trimethylspiro[tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,2'-thiirane]-14-one
• IUPAC Traditional name: (2S,4R,5R,15S)-2,4,15-trimethylspiro[tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,2'-thiirane]-14-one

Database IDs

• PubChem SID: 164240536
• PubChem CID: 16396033

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0556383
• LogD (pH = 7.4): 5.0556383
• Log P: 5.0556383
• Molar Refractivity: 97.1823 cm^3
• Polarizability: 38.90921 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds