4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

• ChemBase ID: 187299
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c12c(oc3c1CCCC3)cc1oc(=O)ccc1c2
• Canonical SMILES: O=c1ccc2c(o1)cc1c(c2)c2c(o1)CCCC2
• InChI: InChI=1S/C15H12O3/c16-15-6-5-9-7-11-10-3-1-2-4-12(10)17-14(11)8-13(9)18-15/h5-8H,1-4H2
• InChIKey: RGLZKIVYQIWECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one
• IUPAC Traditional name: 4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164243209
• PubChem CID: 853127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.158831
• LogD (pH = 7.4): 3.158831
• Log P: 3.158831
• Molar Refractivity: 67.9034 cm^3
• Polarizability: 26.552818 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds