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

• ChemBase ID: 186965
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=c1oc2c(C)c3oc4c(c3cc2c(c1C)C)CCCC4
• InChI: InChI=1S/C18H18O3/c1-9-10(2)18(19)21-16-11(3)17-14(8-13(9)16)12-6-4-5-7-15(12)20-17/h8H,4-7H2,1-3H3
• InChIKey: YVOWKUKCANOWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,7-trimethyl-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: 2,6,7-trimethyl-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: 164242875
• PubChem CID: 707674

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3671975
• LogD (pH = 7.4): 4.3671975
• Log P: 4.3671975
• Molar Refractivity: 81.5837 cm^3
• Polarizability: 32.006683 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds