7-ethyl-2-methyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

• ChemBase ID: 195056
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c12c(c3c(o1)CCCC3)cc1c(c2C)oc(=O)cc1CC
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c3CCCCc3oc1c2C
• InChI: InChI=1S/C18H18O3/c1-3-11-8-16(19)21-17-10(2)18-14(9-13(11)17)12-6-4-5-7-15(12)20-18/h8-9H,3-7H2,1-2H3
• InChIKey: NHZYJDNQHVHVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-2-methyl-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-2-methyl-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: 164250966
• PubChem CID: 907055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4162154
• LogD (pH = 7.4): 4.4162154
• Log P: 4.4162154
• Molar Refractivity: 81.8276 cm^3
• Polarizability: 32.006767 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