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

• ChemBase ID: 197277
• Molecular Formular: C23H28O3
• Molecular Mass: 352.46662
• Monoisotopic Mass: 352.20384476
• SMILES: c12c(c(c(c(=O)o1)CCCCCC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H28O3/c1-4-5-6-7-10-16-14(2)18-13-19-17-11-8-9-12-20(17)25-22(19)15(3)21(18)26-23(16)24/h13H,4-12H2,1-3H3
• InChIKey: IUDQUURXGVJJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-2,7-dimethyl-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-2,7-dimethyl-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: 164253187
• PubChem CID: 1750786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5900407
• LogD (pH = 7.4): 6.5900407
• Log P: 6.5900407
• Molar Refractivity: 104.5887 cm^3
• Polarizability: 41.230972 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