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

• ChemBase ID: 186964
• Molecular Formular: C22H30O3
• Molecular Mass: 342.4718
• Monoisotopic Mass: 342.21949482
• SMILES: [C@@]12(C(=CC(CC2)O)C=CC2C1CC[C@@]1([C@@]3(OC(=O)CC3)CCC21)C)C
• Canonical SMILES: OC1CC[C@]2(C(=C1)C=CC1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,15-18,23H,5-12H2,1-2H3/t15?,16?,17?,18?,20-,21-,22+/m0/s1
• InChIKey: BFKPXLDFMBGVDL-IDSKFFGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242874
• PubChem CID: 16396705

CALCULATED PROPERTIES

• Acid pKa: 17.593334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1840603
• LogD (pH = 7.4): 3.1840603
• Log P: 3.1840603
• Molar Refractivity: 98.3802 cm^3
• Polarizability: 38.50483 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds