4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Thuốc Gốc
Small Molecule
CTHH: C17H24O3
PTK: 276.3707
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H24O3
Phân tử khối
276.3707
Monoisotopic mass
276.172544634
InChI
InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1
InChI Key
InChIKey=YMSZEVAWRFDVQX-GHVWTTSJSA-N
IUPAC Name
4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol
Traditional IUPAC Name
4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol
SMILES
[H][C@]1(C)CC[C@]2(CO)CO[C@]([H])(C3=CC=C(O)C=C3)[C@@]1([H])[C@@]2([H])C
Độ hòa tan
5.58e-02 g/l
logP
2.84
logS
-3.7
pKa (strongest acidic)
9.47
pKa (Strongest Basic)
-2.8
PSA
49.69 Å2
Refractivity
78.43 m3·mol-1
Polarizability
31.16 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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