4-[(1S,2S,7R,10R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-11,13-dien-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 195006
• Molecular Formular: C23H28O3
• Molecular Mass: 352.46662
• Monoisotopic Mass: 352.20384476
• SMILES: [C@@]12(C(=CC=C1C1=CC(=O)OC1)[C@H]1[C@@H]([C@@]3([C@@H](CC(=O)CC3)CC1)C)CC2)C
• Canonical SMILES: O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC=C2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C23H28O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h5-6,11,15,17,20H,3-4,7-10,12-13H2,1-2H3/t15-,17+,20+,22+,23-/m1/s1
• InChIKey: WKSLITSQKVNEJV-ITQVQSSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2S,7R,10R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2S,7R,10R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164250916
• PubChem CID: 11874819

CALCULATED PROPERTIES

• Acid pKa: 7.234026
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5371122
• LogD (pH = 7.4): 3.1538744
• Log P: 3.5450425
• Molar Refractivity: 102.8614 cm^3
• Polarizability: 39.55893 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds