3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 110437
• Molecular Formular: C22H20O13
• Molecular Mass: 492.3864
• Monoisotopic Mass: 492.0903907
• SMILES: Cc1c2C(=O)c3c(C(=O)c2cc(O)c1C(=O)O)c(O)c(O)c([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c3O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1
• InChIKey: DGQLVPJVXFOQEV-NGOCYOHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: carminic acid
• Synonyms: CARMINE para; Carminic acid; C.I. Natural Red 4; C.I. 75470; Carminic acid

Database IDs

• CAS Number: 1260-17-9
• PubChem SID: 162095896
• PubChem CID: 14749
• CHEMBL: 263094
• Chemspider ID: 14068
• KEGG ID: C11254
• Unique Ingredient Identifier: CID8Z8N95N
• Wikipedia Title: Carminic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.2163415
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -2.0285447
• LogD (pH = 7.4): -2.8462205
• Log P: 1.0681282
• Molar Refractivity: 114.4903 cm^3
• Polarizability: 43.73635 Å^3
• Polar Surface Area: 242.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 120 °C (decomp.)
• Density: ? g/cm^3

DETAILS

MP Biomedicals - 05215024

MP Biomedicals Rare Chemical collection