(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid

• ChemBase ID: 127812
• Molecular Formular: C19H16O10
• Molecular Mass: 404.32434
• Monoisotopic Mass: 404.07434671
• SMILES: OC(=O)[C@H]1O[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)c(=O)c2c(o3)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H16O10/c20-9-2-1-3-11-12(9)13(21)8-6-7(4-5-10(8)28-11)27-19-16(24)14(22)15(23)17(29-19)18(25)26/h1-6,14-17,19-20,22-24H,(H,25,26)/t14-,15-,16+,17-,19+/m0/s1
• InChIKey: JGIDSJGZGFYYNX-YUAHOQAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid
• IUPAC Traditional name: indian yellow
• Synonyms: Indian yellow

Database IDs

• CAS Number: 525-14-4
• PubChem SID: 162222130
• PubChem CID: 44516816
• Chemspider ID: 21106448
• Wikipedia Title: Indian_yellow

CALCULATED PROPERTIES

• Acid pKa: 2.7124429
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.6612693
• LogD (pH = 7.4): -2.4482157
• Log P: 1.054716
• Molar Refractivity: 92.7899 cm^3
• Polarizability: 36.904873 Å^3
• Polar Surface Area: 162.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true