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

• ChemBase ID: 198016
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c12c(c3c(o1)CCCC3)cc1c(c2C)oc(=O)cc1CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c3CCCCc3oc1c2C
• InChI: InChI=1S/C19H20O3/c1-3-6-12-9-17(20)22-18-11(2)19-15(10-14(12)18)13-7-4-5-8-16(13)21-19/h9-10H,3-8H2,1-2H3
• InChIKey: WJSPFPQKWWYTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-propyl-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: 2-methyl-7-propyl-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: 164253926
• PubChem CID: 907647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.860784
• LogD (pH = 7.4): 4.860784
• Log P: 4.860784
• Molar Refractivity: 86.4286 cm^3
• Polarizability: 33.85118 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds