4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Thuốc Gốc
Small Molecule
CTHH: C16H20O3
PTK: 260.3282
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
260.3282
Monoisotopic mass
260.141244506
InChI
InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
InChI Key
InChIKey=XXIFNRNIQJKFLP-XHSDSOJGSA-N
IUPAC Name
4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
Traditional IUPAC Name
4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILES
[H][C@@]12C[C@@](CO)(CO[C@]1([H])C1=CC=C(O)C=C1)CC=C2C
Độ hòa tan
1.13e-01 g/l
logP
2.15
logS
-3.4
pKa (strongest acidic)
9.47
pKa (Strongest Basic)
-2.8
PSA
49.69 Å2
Refractivity
74.73 m3·mol-1
Polarizability
28.62 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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