5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
Thuốc Gốc
Small Molecule
CTHH: C20H24O3
PTK: 312.4028
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
312.4028
Monoisotopic mass
312.172544634
InChI
InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
InChI Key
InChIKey=UXCLJNSXDNCIIT-HNNXBMFYSA-N
IUPAC Name
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
Traditional IUPAC Name
4-hydroxy-3-[(1S)-1-phenylpropyl]-5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
SMILES
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(CCCCCC2)OC1=O
Độ hòa tan
1.94e-02 g/l
logP
4.89
logS
-4.2
pKa (strongest acidic)
7.59
pKa (Strongest Basic)
-6
PSA
46.53 Å2
Refractivity
92.82 m3·mol-1
Polarizability
35.2 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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