10,13-dimethyl-14-phenyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 186825
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: Cc1oc2c(c1c1ccccc1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H18O3/c1-12-20-17(15-9-6-10-16(15)22(23)25-20)11-18-19(13(2)24-21(12)18)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
• InChIKey: ZBAKYPFBVMJTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,13-dimethyl-14-phenyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 10,13-dimethyl-14-phenyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164242735
• PubChem CID: 707692

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: 39.422005 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