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

• ChemBase ID: 186572
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c12c(oc3c1CCCC3)cc1c(c(cc(=O)o1)CCC)c2
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C18H18O3/c1-2-5-11-8-18(19)21-16-10-17-14(9-13(11)16)12-6-3-4-7-15(12)20-17/h8-10H,2-7H2,1H3
• InChIKey: BBIAXUCFGOSBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-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-propyl-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: 164242482
• PubChem CID: 707678

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.347363
• LogD (pH = 7.4): 4.347363
• Log P: 4.347363
• Molar Refractivity: 81.3874 cm^3
• Polarizability: 32.08384 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds