(2R,15S)-2,15-dimethyl-14-(2-methylthiiran-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 192872
• Molecular Formular: C22H34OS
• Molecular Mass: 346.56976
• Monoisotopic Mass: 346.23303671
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CCC1C1(SC1)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C2(C)CS2)C)C1)C
• InChI: InChI=1S/C22H34OS/c1-20-10-8-15(23)12-14(20)4-5-16-17-6-7-19(22(3)13-24-22)21(17,2)11-9-18(16)20/h4,15-19,23H,5-13H2,1-3H3/t15?,16?,17?,18?,19?,20-,21-,22?/m0/s1
• InChIKey: QOPVNDPJLOUFPN-LCLMMVFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-14-(2-methylthiiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-14-(2-methylthiiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol

Database IDs

• PubChem SID: 164248782
• PubChem CID: 16397936

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.297239
• LogD (pH = 7.4): 4.297239
• Log P: 4.297239
• Molar Refractivity: 103.6866 cm^3
• Polarizability: 41.065464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds