(1S)-9-methoxy-5,13,13-trimethyl-10-(propan-2-yl)-12-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8,10,14-pentaene

• ChemBase ID: 306004
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: c12c3c4c(c(c(c3ccc1C)OC)C(C)C)OC([C@H]4CC2)(C)C
• Canonical SMILES: COc1c(C(C)C)c2OC([C@@H]3c2c2c1ccc(c2CC3)C)(C)C
• InChI: InChI=1S/C21H26O2/c1-11(2)16-19(22-6)14-8-7-12(3)13-9-10-15-18(17(13)14)20(16)23-21(15,4)5/h7-8,11,15H,9-10H2,1-6H3/t15-/m0/s1
• InChIKey: CJIPRXHPKFHPKN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-9-methoxy-5,13,13-trimethyl-10-(propan-2-yl)-12-oxatetracyclo[6.5.2.0^4,^1^5.0^1^1,^1^4]pentadeca-4,6,8,10,14-pentaene
• IUPAC Traditional name: (1S)-10-isopropyl-9-methoxy-5,13,13-trimethyl-12-oxatetracyclo[6.5.2.0^4,^1^5.0^1^1,^1^4]pentadeca-4,6,8,10,14-pentaene
• Synonyms: Prionitin

Database IDs

• CAS Number: 117469-56-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.557519
• LogD (pH = 7.4): 5.557519
• Log P: 5.557519
• Molar Refractivity: 94.7438 cm^3
• Polarizability: 37.726406 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder