(2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-dihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-3-oxo-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid

• ChemBase ID: 304466
• Molecular Formular: C21H24O10
• Molecular Mass: 436.40926
• Monoisotopic Mass: 436.13694697
• SMILES: C1[C@@H](C[C@@H]2[C@]([C@H]1O)(C(=O)[C@]1(O2)OC[C@H]([C@H](C1)OC(=O)c1ccc(cc1)O)C)O)C(=O)O
• Canonical SMILES: C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccc(cc1)O)O[C@H]1[C@](C2=O)(O)[C@@H](O)C[C@@H](C1)C(=O)O
• InChI: InChI=1S/C21H24O10/c1-10-9-29-20(8-14(10)30-18(26)11-2-4-13(22)5-3-11)19(27)21(28)15(23)6-12(17(24)25)7-16(21)31-20/h2-5,10,12,14-16,22-23,28H,6-9H2,1H3,(H,24,25)/t10-,12+,14+,15+,16-,20+,21-/m1/s1
• InChIKey: ABMLTSFSLUQUFY-XUAJAPSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-dihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-3-oxo-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid
• IUPAC Traditional name: (2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-dihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-3-oxo-tetrahydro-4H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid
• Synonyms: Glochicoccin D

Database IDs

• CAS Number: 927812-23-5

CALCULATED PROPERTIES

• Acid pKa: 3.7619202
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.011482084
• LogD (pH = 7.4): -1.5618678
• Log P: 1.7508913
• Molar Refractivity: 101.6749 cm^3
• Polarizability: 40.585743 Å^3
• Polar Surface Area: 159.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0