(2R,14R,15S)-2,15-dimethylspiro[tetracyclo[8.7.0.02,7.011,15]heptadecane-14,2'-thiiran]-6-en-5-one

• ChemBase ID: 183770
• Molecular Formular: C20H28OS
• Molecular Mass: 316.50072
• Monoisotopic Mass: 316.18608652
• SMILES: [C@@]12([C@@]3(C(C4C([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)CC2)C)SC1
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@@]12CS1)C)C
• InChI: InChI=1S/C20H28OS/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/h11,15-17H,3-10,12H2,1-2H3/t15?,16?,17?,18-,19-,20-/m0/s1
• InChIKey: JFDOJKGTOKPEKW-GAKWCIEDSA-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]-6-en-5-one
• 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]-6-en-5-one

Database IDs

• PubChem SID: 164239680
• PubChem CID: 16395789

CALCULATED PROPERTIES

• Acid pKa: 19.087366
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2888045
• LogD (pH = 7.4): 4.2888045
• Log P: 4.2888045
• Molar Refractivity: 93.3316 cm^3
• Polarizability: 36.826675 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