(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
Thuốc Gốc
Small Molecule
CTHH: C18H18O3
PTK: 282.3337
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
282.3337
Monoisotopic mass
282.125594442
InChI
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
InChI Key
InChIKey=XIESSJVMWNJCGZ-VKJFTORMSA-N
IUPAC Name
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
Traditional IUPAC Name
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
SMILES
[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1
Độ hòa tan
1.62e-02 g/l
logP
4.11
logS
-4.2
pKa (strongest acidic)
9.35
pKa (Strongest Basic)
-4.9
PSA
49.69 Å2
Refractivity
80.5 m3·mol-1
Polarizability
30.27 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading