12-methyl-16-phenyl-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 196842
• Molecular Formular: C23H20O3
• Molecular Mass: 344.4031
• Monoisotopic Mass: 344.1412445
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: Cc1c2occ(c2cc2c1oc(=O)c1c2CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H20O3/c1-14-21-19(20(13-25-21)15-8-4-2-5-9-15)12-18-16-10-6-3-7-11-17(16)23(24)26-22(14)18/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
• InChIKey: ORDDGYGOMGFXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-16-phenyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 12-methyl-16-phenyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164252752
• PubChem CID: 1749749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.668055
• LogD (pH = 7.4): 5.668055
• Log P: 5.668055
• Molar Refractivity: 101.207 cm^3
• Polarizability: 41.352104 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds