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

• ChemBase ID: 186680
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c12c(oc3c1CCCC3)cc1c(c(cc(=O)o1)C)c2
• Canonical SMILES: O=c1cc(C)c2c(o1)cc1c(c2)c2c(o1)CCCC2
• InChI: InChI=1S/C16H14O3/c1-9-6-16(17)19-14-8-15-12(7-11(9)14)10-4-2-3-5-13(10)18-15/h6-8H,2-5H2,1H3
• InChIKey: GSCQGWISTGMGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-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-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: 164242590
• PubChem CID: 100742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4582255
• LogD (pH = 7.4): 3.4582255
• Log P: 3.4582255
• Molar Refractivity: 72.1854 cm^3
• Polarizability: 28.395699 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