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

• ChemBase ID: 186575
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c12c(oc3c1CCCC3)cc1c(c(cc(=O)o1)CC)c2
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C17H16O3/c1-2-10-7-17(18)20-15-9-16-13(8-12(10)15)11-5-3-4-6-14(11)19-16/h7-9H,2-6H2,1H3
• InChIKey: IVVVKLCMTBRXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-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-ethyl-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: 164242485
• PubChem CID: 707677

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9027941
• LogD (pH = 7.4): 3.9027941
• Log P: 3.9027941
• Molar Refractivity: 76.7864 cm^3
• Polarizability: 30.23955 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