{6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 6-aminohexanoate hydrochloride

• ChemBase ID: 184655
• Molecular Formular: C27H32ClNO11
• Molecular Mass: 581.99608
• Monoisotopic Mass: 581.16638853
• SMILES: c1(=O)c2c(occ1c1ccc(OC3C(C(C(C(O3)COC(=O)CCCCCN)O)O)O)cc1)cc(cc2O)O.Cl
• Canonical SMILES: NCCCCCC(=O)OCC1OC(Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)C(C(C1O)O)O.Cl
• InChI: InChI=1S/C27H31NO11.ClH/c28-9-3-1-2-4-21(31)37-13-20-24(33)25(34)26(35)27(39-20)38-16-7-5-14(6-8-16)17-12-36-19-11-15(29)10-18(30)22(19)23(17)32;/h5-8,10-12,20,24-27,29-30,33-35H,1-4,9,13,28H2;1H
• InChIKey: MYPGTHUPKSAPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 6-aminohexanoate hydrochloride
• IUPAC Traditional name: {6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 6-aminohexanoate hydrochloride

Database IDs

• PubChem SID: 164240565
• PubChem CID: 52993385

CALCULATED PROPERTIES

• Acid pKa: 6.6082416
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -0.23795374
• LogD (pH = 7.4): 0.79596174
• Log P: 0.825422
• Molar Refractivity: 134.9949 cm^3
• Polarizability: 53.523293 Å^3
• Polar Surface Area: 198.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds