(1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C10H12O6
PTK: 228.1987
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
228.1987
Monoisotopic mass
228.063388116
InChI
InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
InChI Key
InChIKey=KRZHNRULRHECRF-JQCUSGDOSA-N
IUPAC Name
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
Traditional IUPAC Name
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
SMILES
[H][C@@]1(O)C=C[C@]2(C[C@]([H])(O[C@]1([H])C2)C(O)=O)C(O)=O
Độ hòa tan
7.81e+01 g/l
logP
-0.36
logS
-0.47
pKa (strongest acidic)
3.31
pKa (Strongest Basic)
-3.3
PSA
104.06 Å2
Refractivity
51.19 m3·mol-1
Polarizability
20.32 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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