6,14-dihydroxy-10-oxo-12-(2-oxoheptyl)-4-pentyl-2,9-dioxatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid

• ChemBase ID: 188874
• Molecular Formular: C26H30O8
• Molecular Mass: 470.5116
• Monoisotopic Mass: 470.19406792
• SMILES: C1(=O)c2c(Oc3c(c(c(cc3O1)O)C(=O)O)CCCCC)cc(cc2CC(=O)CCCCC)O
• Canonical SMILES: CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)
• InChIKey: KVTYWHGIZSCFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,14-dihydroxy-10-oxo-12-(2-oxoheptyl)-4-pentyl-2,9-dioxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid
• IUPAC Traditional name: 6,14-dihydroxy-10-oxo-12-(2-oxoheptyl)-4-pentyl-2,9-dioxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid

Database IDs

• PubChem SID: 164244784
• PubChem CID: 65751

CALCULATED PROPERTIES

• Acid pKa: 2.566754
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.1185484
• LogD (pH = 7.4): 3.3563042
• Log P: 6.955487
• Molar Refractivity: 125.9955 cm^3
• Polarizability: 48.169712 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds