6-hexyl-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: 197060
• Molecular Formular: C22H26O3
• Molecular Mass: 338.44004
• Monoisotopic Mass: 338.18819469
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc1c(c3c(o1)CCCC3)c2)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H26O3/c1-3-4-5-6-9-15-14(2)17-12-18-16-10-7-8-11-19(16)24-21(18)13-20(17)25-22(15)23/h12-13H,3-11H2,1-2H3
• InChIKey: XWFPOBFXUZHIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-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-hexyl-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: 164252970
• PubChem CID: 1750264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.076619
• LogD (pH = 7.4): 6.076619
• Log P: 6.076619
• Molar Refractivity: 99.5475 cm^3
• Polarizability: 39.46334 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds