2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetic acid

• ChemBase ID: 194977
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C18H16O5/c1-9-11-6-13-10-4-2-3-5-14(10)22-16(13)8-15(11)23-18(21)12(9)7-17(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
• InChIKey: JGPAHLCOHGAHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetic acid
• IUPAC Traditional name: {7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetic acid

Database IDs

• PubChem SID: 164250887
• PubChem CID: 907033

CALCULATED PROPERTIES

• Acid pKa: 4.1867723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6468902
• LogD (pH = 7.4): -0.06431062
• Log P: 2.978103
• Molar Refractivity: 82.8089 cm^3
• Polarizability: 32.59772 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds