4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Thuốc Gốc
Small Molecule
CTHH: C18H24O3
PTK: 288.3814
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
288.3814
Monoisotopic mass
288.172544634
InChI
InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
InChI Key
InChIKey=DTZWKYVREFMAJA-QXWBOSQLSA-N
IUPAC Name
4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
Traditional IUPAC Name
4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILES
[H][C@]1(C)C=C(C)[C@]2([H])[C@]([H])(C)[C@@]1(CO)CO[C@]2([H])C1=CC=C(O)C=C1
Độ hòa tan
5.03e-02 g/l
logP
2.72
logS
-3.8
pKa (strongest acidic)
9.47
pKa (Strongest Basic)
-2.8
PSA
49.69 Å2
Refractivity
83.83 m3·mol-1
Polarizability
32.23 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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