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

• ChemBase ID: 187283
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(=O)oc2c(c1)c1c3c(oc1cc2)CCCC3)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(oc1=O)ccc1c2c2CCCCc2o1
• InChI: InChI=1S/C18H16O5/c1-2-21-17(19)12-9-11-14(23-18(12)20)7-8-15-16(11)10-5-3-4-6-13(10)22-15/h7-9H,2-6H2,1H3
• InChIKey: VNRXEKXQIXAYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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 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: 164243193
• PubChem CID: 877005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4821093
• LogD (pH = 7.4): 3.4821093
• Log P: 3.4821093
• Molar Refractivity: 83.4954 cm^3
• Polarizability: 32.849163 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