ethyl 8-tert-butyl-5-oxo-6,11-dioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylate

• ChemBase ID: 191812
• Molecular Formular: C22H24O5
• Molecular Mass: 368.42296
• Monoisotopic Mass: 368.16237387
• SMILES: c1(c(=O)oc2c(c1)c1c(oc3c1CCCC3)cc2C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(oc1=O)c(cc1c2c2CCCCc2o1)C(C)(C)C
• InChI: InChI=1S/C22H24O5/c1-5-25-20(23)14-10-13-18-12-8-6-7-9-16(12)26-17(18)11-15(22(2,3)4)19(13)27-21(14)24/h10-11H,5-9H2,1-4H3
• InChIKey: BOZIRBIMAAGYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-tert-butyl-5-oxo-6,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylate
• IUPAC Traditional name: ethyl 8-tert-butyl-5-oxo-6,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylate

Database IDs

• PubChem SID: 164247722
• PubChem CID: 1037926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0271654
• LogD (pH = 7.4): 5.0271654
• Log P: 5.0271654
• Molar Refractivity: 102.1613 cm^3
• Polarizability: 40.128532 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds