2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
Thuốc Gốc
Small Molecule
CTHH: C14H28O5S
PTK: 308.434
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
308.434
Monoisotopic mass
308.165744696
InChI
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChI Key
InChIKey=CGVLVOOFCGWBCS-RGDJUOJXSA-N
IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(octylsulfanyl)oxane-3,4,5-triol
Traditional IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(octylsulfanyl)oxane-3,4,5-triol
SMILES
[H][C@]1(CO)O[C@@]([H])(SCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Độ hòa tan
3.67e+00 g/l
logP
1.42
logS
-1.9
pKa (strongest acidic)
12.48
pKa (Strongest Basic)
-3
PSA
90.15 Å2
Refractivity
79.12 m3·mol-1
Polarizability
35.6 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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