2-{2,7-dimethyl-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: 122100
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C19H18O5/c1-9-12-7-14-11-5-3-4-6-15(11)23-18(14)10(2)17(12)24-19(22)13(9)8-16(20)21/h7H,3-6,8H2,1-2H3,(H,20,21)
• InChIKey: FWJCITRYQDXYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-dimethyl-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: {2,7-dimethyl-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
• Synonyms: 2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-benzofuro[3,2-g]chromen-3-yl)acetic acid

Database IDs

• PubChem SID: 162216453
• PubChem CID: 907095

CALCULATED PROPERTIES

• Acid pKa: 4.3043623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2710629
• LogD (pH = 7.4): 0.531711
• Log P: 3.4915242
• Molar Refractivity: 87.8501 cm^3
• Polarizability: 34.36102 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true