Tìm theo
DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
Thuốc Gốc
Small Molecule
CTHH: C24H24O7
PTK: 424.4432
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H24O7
Phân tử khối
424.4432
Monoisotopic mass
424.152203122
InChI
InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+
InChI Key
InChIKey=NHKDFDHHMHBFLG-COPRSSIGSA-N
IUPAC Name
2,3-diethyl (1S,2R,3S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Traditional IUPAC Name
2,3-diethyl (1S,2R,3S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILES
[H][C@]12O[C@]([H])(C(=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)[C@]([H])(C(=O)OCC)[C@]2([H])C(=O)OCC
Độ hòa tan
1.65e-02 g/l
logP
3.19
logS
-4.4
pKa (strongest acidic)
9
pKa (Strongest Basic)
-4.2
PSA
102.29 Å2
Refractivity
112.17 m3·mol-1
Polarizability
43.43 Å3
Rotatable Bond Count
8
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
http://www.drugbank.ca/drugs/DB08320
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=24752837
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444791
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