3-{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}propanoic acid

• ChemBase ID: 59969
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C19H18O5/c1-10-11(6-7-18(20)21)19(22)24-16-9-17-14(8-13(10)16)12-4-2-3-5-15(12)23-17/h8-9H,2-7H2,1H3,(H,20,21)
• InChIKey: PLOVHSNHAJMCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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}propanoic acid; 3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoic acid
• IUPAC Traditional name: 3-{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}propanoic acid; 3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoic acid
• Synonyms: 3-(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]-benzofuro[3,2-g]chromen-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD03850744
• PubChem SID: 162064732
• PubChem CID: 907197

CALCULATED PROPERTIES

• Acid pKa: 4.26707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1672437
• LogD (pH = 7.4): 0.43595082
• Log P: 3.4226716
• Molar Refractivity: 87.4099 cm^3
• Polarizability: 34.435673 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds