3-{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}propanoic acid

• ChemBase ID: 59752
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C20H20O5/c1-10-12(7-8-17(21)22)20(23)25-18-11(2)19-15(9-14(10)18)13-5-3-4-6-16(13)24-19/h9H,3-8H2,1-2H3,(H,21,22)
• InChIKey: LTNQBFQMHGWUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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}propanoic acid; 3-{2,7-dimethyl-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-{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}propanoic acid; 3-{2,7-dimethyl-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-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]-benzofuro[3,2-g]chromen-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD03853835
• PubChem SID: 162064515
• PubChem CID: 907635

CALCULATED PROPERTIES

• Acid pKa: 4.389475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7947898
• LogD (pH = 7.4): 1.0399988
• Log P: 3.9360929
• Molar Refractivity: 92.4511 cm^3
• Polarizability: 36.19954 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