6-ethyl-7-methyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase ID: 198225
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c1(c2c(oc(=O)c1CC)cc1c(c3c(o1)CCCC3)c2)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C18H18O3/c1-3-11-10(2)13-8-14-12-6-4-5-7-15(12)20-17(14)9-16(13)21-18(11)19/h8-9H,3-7H2,1-2H3
• InChIKey: KPECXHAWUBKYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-methyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC Traditional name: 6-ethyl-7-methyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164254135
• PubChem CID: 907683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2983446
• LogD (pH = 7.4): 4.2983446
• Log P: 4.2983446
• Molar Refractivity: 81.1435 cm^3
• Polarizability: 32.083736 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