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

• ChemBase ID: 187404
• Molecular Formular: C18H15IO5
• Molecular Mass: 438.21317
• Monoisotopic Mass: 437.99642158
• SMILES: c1(c(=O)oc2c(c1)c1c(oc3c1CCCC3)cc2I)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(oc1=O)c(I)cc1c2c2CCCCc2o1
• InChI: InChI=1S/C18H15IO5/c1-2-22-17(20)11-7-10-15-9-5-3-4-6-13(9)23-14(15)8-12(19)16(10)24-18(11)21/h7-8H,2-6H2,1H3
• InChIKey: MKBHGFPDVMCGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-iodo-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-iodo-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: 164243314
• PubChem CID: 5006365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4110537
• LogD (pH = 7.4): 4.4110537
• Log P: 4.4110537
• Molar Refractivity: 96.8579 cm^3
• Polarizability: 38.011925 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds