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

• ChemBase ID: 194330
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c12c(oc3c1CCCC3)cc1c(c(cc(=O)o1)CCCC)c2
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C19H20O3/c1-2-3-6-12-9-19(20)22-17-11-18-15(10-14(12)17)13-7-4-5-8-16(13)21-18/h9-11H,2-8H2,1H3
• InChIKey: HSRRMBBRTGMPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butyl-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: 7-butyl-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: 164250240
• PubChem CID: 2293400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7919316
• LogD (pH = 7.4): 4.7919316
• Log P: 4.7919316
• Molar Refractivity: 85.9884 cm^3
• Polarizability: 33.928417 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds