4-[(2S,5S,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-11,13-dien-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 205401
• Molecular Formular: C23H30O3
• Molecular Mass: 354.4825
• Monoisotopic Mass: 354.21949482
• SMILES: [C@@]12(C(=CC=C1C1=CC(=O)OC1)[C@H]1C([C@@]3(C(CC1)C[C@H](CC3)O)C)CC2)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(C1)CC[C@@H]1C2CC[C@]2(C1=CC=C2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C23H30O3/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/h5-6,11,15-17,20,24H,3-4,7-10,12-13H2,1-2H3/t15?,16-,17-,20?,22-,23+/m0/s1
• InChIKey: CJAOKHQEBDVGKO-FOOJFNMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,5S,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[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-[(2S,5S,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[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: 164261311
• PubChem CID: 16401363

CALCULATED PROPERTIES

• Acid pKa: 7.234026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3296115
• LogD (pH = 7.4): 2.9463737
• Log P: 3.3375416
• Molar Refractivity: 103.8895 cm^3
• Polarizability: 40.10632 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds