(2R,2'R,15'S)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-6',8'-dien-5'-ol

• ChemBase ID: 188006
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: [C@@]12(C(=CC(CC2)O)C=CC2C1CC[C@]1(C2CC[C@@]21OCC2)C)C
• Canonical SMILES: OC1CC[C@]2(C(=C1)C=CC1C2CC[C@]2(C1CC[C@]12CCO1)C)C
• InChI: InChI=1S/C21H30O2/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/h3-4,13,15-18,22H,5-12H2,1-2H3/t15?,16?,17?,18?,19-,20-,21+/m0/s1
• InChIKey: NJVFRSJSXBLKOW-LIASXULMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,2'R,15'S)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-6',8'-dien-5'-ol
• IUPAC Traditional name: (2R,2'R,15'S)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-6',8'-dien-5'-ol

Database IDs

• PubChem SID: 164243916
• PubChem CID: 16396939

CALCULATED PROPERTIES

• Acid pKa: 17.593334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0474932
• LogD (pH = 7.4): 3.0474932
• Log P: 3.0474932
• Molar Refractivity: 93.981 cm^3
• Polarizability: 36.59788 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds