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

• ChemBase ID: 181257
• Molecular Formular: C21H32O2
• Molecular Mass: 316.47758
• Monoisotopic Mass: 316.24023026
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CC[C@@]21OCC2)C
• Canonical SMILES: O=C1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1CC[C@]12CCO1)C)C
• InChI: InChI=1S/C21H32O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h14,16-18H,3-13H2,1-2H3/t14?,16?,17?,18?,19-,20-,21+/m0/s1
• InChIKey: HKZWMSPWKAUXGZ-FEFRSRAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237167
• PubChem CID: 16395163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8665876
• LogD (pH = 7.4): 3.8665876
• Log P: 3.8665876
• Molar Refractivity: 91.1403 cm^3
• Polarizability: 36.528255 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