(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
Thuốc Gốc
Small Molecule
CTHH: C20H22O4
PTK: 326.3863
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
326.3863
Monoisotopic mass
326.151809192
InChI
InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
InChI Key
InChIKey=RHQLNMNKTIOREN-AOIWGVFYSA-N
IUPAC Name
(2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-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)-10-(methoxymethyl)-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=C1COC)C1=CC=C(O)C=C1
Độ hòa tan
1.28e-02 g/l
logP
3.99
logS
-4.4
pKa (strongest acidic)
9.31
pKa (Strongest Basic)
-4.1
PSA
58.92 Å2
Refractivity
92.06 m3·mol-1
Polarizability
35.48 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
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
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