(2R,2'R,15'S)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-en-5'-ol

• ChemBase ID: 201876
• Molecular Formular: C21H32O2
• Molecular Mass: 316.47758
• Monoisotopic Mass: 316.24023026
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC[C@@]31OCC3)C)CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@]32CCO3)C)C1)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/h3,15-18,22H,4-13H2,1-2H3/t15?,16?,17?,18?,19-,20-,21+/m0/s1
• InChIKey: SPPQPIJYSMWOGE-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]heptadecan]-7'-en-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]heptadecan]-7'-en-5'-ol

Database IDs

• PubChem SID: 164257786
• PubChem CID: 16399949

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2535074
• LogD (pH = 7.4): 3.2535074
• Log P: 3.2535074
• Molar Refractivity: 93.0184 cm^3
• Polarizability: 36.836803 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds