4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Thuốc Gốc
Small Molecule
CTHH: C17H22O2
PTK: 258.3554
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
258.3554
Monoisotopic mass
258.161979948
InChI
InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
InChI Key
InChIKey=BBZPJHFECDCNGT-BPUTZDHNSA-N
IUPAC Name
4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
Traditional IUPAC Name
4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILES
[H][C@]12CC=C(C)[C@]([H])(C1)[C@@]([H])(OC2(C)C)C1=CC=C(O)C=C1
Độ hòa tan
3.55e-02 g/l
logP
3.74
logS
-3.9
pKa (strongest acidic)
9.47
pKa (Strongest Basic)
-4.2
PSA
29.46 Å2
Refractivity
77.62 m3·mol-1
Polarizability
29.41 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
2
H Bond Donor Count
1
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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