4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose
Thuốc Gốc
Small Molecule
CTHH: C9H14O8
PTK: 250.2027
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H14O8
Phân tử khối
250.2027
Monoisotopic mass
250.068867424
InChI
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1
InChI Key
InChIKey=QVVFNJUJKXWFAU-CECBSOHTSA-N
IUPAC Name
(2R,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
Traditional IUPAC Name
(2R,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILES
C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O
Độ hòa tan
4.76e+02 g/l
logP
-1.5
logS
0.28
pKa (strongest acidic)
2.86
pKa (Strongest Basic)
-3.7
PSA
125.68 Å2
Refractivity
49.45 m3·mol-1
Polarizability
22.18 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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