6,7,14-trimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

• ChemBase ID: 304815
• Molecular Formular: C22H20O12
• Molecular Mass: 476.387
• Monoisotopic Mass: 476.09547608
• SMILES: c1(c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OC)OC)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC
• Canonical SMILES: COc1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OC)OC
• InChI: InChI=1S/C22H20O12/c1-28-10-4-7-12-13-8(21(27)33-18(12)16(10)29-2)5-11(17(30-3)19(13)34-20(7)26)32-22-15(25)14(24)9(23)6-31-22/h4-5,9,14-15,22-25H,6H2,1-3H3/t9-,14+,15-,22+/m1/s1
• InChIKey: QXQRDKINPINYFD-SCBIHCBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,14-trimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• IUPAC Traditional name: 6,7,14-trimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• Synonyms: 3,7,8-Tri-O-methylellagic acid 2-O-xyloside; 3,7-Di-O-methylducheside A

Database IDs

• CAS Number: 136133-08-9

CALCULATED PROPERTIES

• Acid pKa: 12.234881
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -0.18412864
• LogD (pH = 7.4): -0.18413492
• Log P: -0.18412857
• Molar Refractivity: 110.2364 cm^3
• Polarizability: 44.44869 Å^3
• Polar Surface Area: 159.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder