(2R,15'S)-15'-methylspiro[oxetane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5'-one

• ChemBase ID: 208211
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: [C@@]12(C(C3C(C4C(=CC(=O)CC4)CC3)CC2)CC[C@@]21OCC2)C
• Canonical SMILES: O=C1CCC2C(=C1)CCC1C2CC[C@]2(C1CC[C@]12CCO1)C
• InChI: InChI=1S/C20H28O2/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)10-11-22-20/h12,15-18H,2-11H2,1H3/t15?,16?,17?,18?,19-,20+/m0/s1
• InChIKey: KIQVNALXPHVLAB-OZFFSNAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15'S)-15'-methylspiro[oxetane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one
• IUPAC Traditional name: (2R,15'S)-15'-methylspiro[oxetane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one

Database IDs

• PubChem SID: 164264121
• PubChem CID: 9972035

CALCULATED PROPERTIES

• Acid pKa: 19.278751
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5207062
• LogD (pH = 7.4): 3.5207062
• Log P: 3.5207062
• Molar Refractivity: 87.4919 cm^3
• Polarizability: 34.44528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds