4-Methylumbelliferyl-Alpha-D-Glucose
Thuốc Gốc
Small Molecule
CAS: 17833-43-1
CTHH: C16H18O8
PTK: 338.3093
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
338.3093
Monoisotopic mass
338.100167552
InChI
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChI Key
InChIKey=YUDPTGPSBJVHCN-YMILTQATSA-N
IUPAC Name
4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
Traditional IUPAC Name
4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
SMILES
CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12
Độ hòa tan
5.11e+00 g/l
logP
-0.49
logS
-1.8
pKa (strongest acidic)
12.2
pKa (Strongest Basic)
-3
PSA
125.68 Å2
Refractivity
79.96 m3·mol-1
Polarizability
32.79 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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