14-tert-butyl-12-methyl-9,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

• ChemBase ID: 195349
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2C(C)(C)C)C)CCCC3
• Canonical SMILES: O=c1oc2cc(C)c3c(c2c2c1CCCC2)occ3C(C)(C)C
• InChI: InChI=1S/C20H22O3/c1-11-9-15-17(12-7-5-6-8-13(12)19(21)23-15)18-16(11)14(10-22-18)20(2,3)4/h9-10H,5-8H2,1-4H3
• InChIKey: CJRMNBZFJSSABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-tert-butyl-12-methyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one
• IUPAC Traditional name: 14-tert-butyl-12-methyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

Database IDs

• PubChem SID: 164251259
• PubChem CID: 907143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1213174
• LogD (pH = 7.4): 5.1213174
• Log P: 5.1213174
• Molar Refractivity: 90.1357 cm^3
• Polarizability: 35.77589 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds