9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 204674
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(OC(CC1)(C)C)cc2OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C18H20O4/c1-18(2)8-7-12-13(22-18)9-14(20-3)15-10-5-4-6-11(10)17(19)21-16(12)15/h9H,4-8H2,1-3H3
• InChIKey: RQBJTPVUMRHRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164260584
• PubChem CID: 1769369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3254137
• LogD (pH = 7.4): 3.3254137
• Log P: 3.3254137
• Molar Refractivity: 82.8805 cm^3
• Polarizability: 32.09521 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds