(2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-9-one

• ChemBase ID: 305034
• Molecular Formular: C20H18O9
• Molecular Mass: 402.35152
• Monoisotopic Mass: 402.09508216
• SMILES: c1(c2c(c3c(c1)ccc(=O)o3)O[C@@H]([C@H](O2)c1cc(c(c(c1)O)O)OC)CO)OC
• Canonical SMILES: OC[C@H]1Oc2c(O[C@@H]1c1cc(O)c(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1
• InChI: InChI=1S/C20H18O9/c1-25-12-7-10(5-11(22)16(12)24)17-14(8-21)27-20-18-9(3-4-15(23)28-18)6-13(26-2)19(20)29-17/h3-7,14,17,21-22,24H,8H2,1-2H3/t14-,17-/m1/s1
• InChIKey: ATBGMZCSYDMJJM-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-9-one
• IUPAC Traditional name: (2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H-[1,4]dioxino[2,3-h]chromen-9-one
• Synonyms: 5'-Demethylaquillochin

Database IDs

• CAS Number: 305364-91-4

CALCULATED PROPERTIES

• Acid pKa: 9.397011
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.5278696
• LogD (pH = 7.4): 1.5236037
• Log P: 1.5279242
• Molar Refractivity: 99.6395 cm^3
• Polarizability: 38.452526 Å^3
• Polar Surface Area: 123.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder