9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,3,7,9,11(16)-pentaen-17-one

• ChemBase ID: 209225
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: c12c(c3c(c(=O)o1)CCCC3)c(cc1c2C=CC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)C=Cc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C19H20O4/c1-19(2)9-8-13-14(23-19)10-15(21-3)16-11-6-4-5-7-12(11)18(20)22-17(13)16/h8-10H,4-7H2,1-3H3
• InChIKey: VGGLCTPTTMYPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,3,7,9,11(16)-pentaen-17-one
• IUPAC Traditional name: 9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,3,7,9,11(16)-pentaen-17-one

Database IDs

• PubChem SID: 164265135
• PubChem CID: 1785952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6466682
• LogD (pH = 7.4): 3.6466682
• Log P: 3.6466682
• Molar Refractivity: 88.4441 cm^3
• Polarizability: 33.840744 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