dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
Thuốc Gốc
Small Molecule
CTHH: C22H18O7
PTK: 394.3741
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
394.3741
Monoisotopic mass
394.10525293
InChI
InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
InChI Key
InChIKey=CRLQCBACIMUGDZ-BGYRXZFFSA-N
IUPAC Name
2,3-dimethyl (1S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
Traditional IUPAC Name
2,3-dimethyl (1S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILES
[H][C@]12O[C@]([H])(C(C(=O)OC)=C1C(=O)OC)C(=C2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Độ hòa tan
9.42e-03 g/l
logP
3.01
logS
-4.6
pKa (strongest acidic)
8.91
pKa (Strongest Basic)
-4.3
PSA
102.29 Å2
Refractivity
103.3 m3·mol-1
Polarizability
40.03 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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