3-[(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

• ChemBase ID: 108707
• Molecular Formular: C14H22O13
• Molecular Mass: 398.31668
• Monoisotopic Mass: 398.10604076
• SMILES: COC1OC(C(OC2OC(C(OC)C(O)C2O)C(=O)O)C(O)C1O)C(=O)O
• Canonical SMILES: COC1OC(C(=O)O)C(C(C1O)O)OC1OC(C(=O)O)C(C(C1O)O)OC
• InChI: InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)
• InChIKey: GKFPPCXIBHQRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
• IUPAC Traditional name: 3-[(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
• Synonyms: ALGINIC ACID

Database IDs

• CAS Number: 9005-32-7
• EC Number: 232-680-1
• PubChem SID: 162095527
• PubChem CID: 6850754

CALCULATED PROPERTIES

• Acid pKa: 2.8421483
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -7.380254
• LogD (pH = 7.4): -9.668734
• Log P: -2.7765727
• Molar Refractivity: 77.5739 cm^3
• Polarizability: 32.76367 Å^3
• Polar Surface Area: 201.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: AZ5775000

DETAILS

MP Biomedicals - 05208401

MP Biomedicals Rare Chemical collection