(1R,7S,11R)-7,11-dimethyl-6-oxatetracyclo[8.8.0.02,7.011,16]octadeca-12,15-diene-5,14-dione

• ChemBase ID: 206473
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: [C@@]12(C(=CC(=O)C=C2)CC[C@@H]2C1CC[C@]1(C2CCC(=O)O1)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CCC(=O)O2)C)C
• InChI: InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15?,16?,18+,19+/m1/s1
• InChIKey: BPEWUONYVDABNZ-JSWOOFFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S,11R)-7,11-dimethyl-6-oxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-12,15-diene-5,14-dione
• IUPAC Traditional name: (1R,7S,11R)-7,11-dimethyl-6-oxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-12,15-diene-5,14-dione

Database IDs

• PubChem SID: 164262383
• PubChem CID: 5461158

CALCULATED PROPERTIES

• Acid pKa: 18.836205
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2313275
• LogD (pH = 7.4): 3.2313275
• Log P: 3.2313275
• Molar Refractivity: 85.791 cm^3
• Polarizability: 33.16237 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds