4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1,4,6,8,12(16)-pentaen-11-one

• ChemBase ID: 186464
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c12c3c4c(c(=O)oc3cc(c1c(c(o2)C)c1ccccc1)C)CCC4
• Canonical SMILES: Cc1oc2c(c1c1ccccc1)c(C)cc1c2c2CCCc2c(=O)o1
• InChI: InChI=1S/C22H18O3/c1-12-11-17-20(15-9-6-10-16(15)22(23)25-17)21-18(12)19(13(2)24-21)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
• InChIKey: DWJMVWVSFXIVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one
• IUPAC Traditional name: 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one

Database IDs

• PubChem SID: 164242374
• PubChem CID: 707832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.978479
• LogD (pH = 7.4): 4.978479
• Log P: 4.978479
• Molar Refractivity: 97.1547 cm^3
• Polarizability: 39.423317 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds