(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate

• ChemBase ID: 181158
• Molecular Formular: C22H30O3
• Molecular Mass: 342.4718
• Monoisotopic Mass: 342.21949482
• SMILES: [C@@]12(C(=CC(=O)C=C2)CCC2C1CC[C@]1(C2CCC1OC(=O)CC)C)C
• Canonical SMILES: CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C22H30O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h9,11,13,16-19H,4-8,10,12H2,1-3H3/t16?,17?,18?,19?,21-,22-/m0/s1
• InChIKey: ULJOJMSGJSWPSE-VWSDOHLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate

Database IDs

• PubChem SID: 164237068
• PubChem CID: 16395139

CALCULATED PROPERTIES

• Acid pKa: 18.863604
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.504908
• LogD (pH = 7.4): 4.504908
• Log P: 4.504908
• Molar Refractivity: 99.3015 cm^3
• Polarizability: 38.687042 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds