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3'-Hydroxyhexestrol ,1,2-Benzenediol, 4-(1-ethyl-2-(4-hydroxypheny

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摘 要:3'-Hydroxyhexestrol ,1,2-Benzenediol, 4-(1-ethyl-2-(4-hydroxyphenyl)butyl)-, (R*,S*)-,82382-19-2, 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzene-1,2-diol,Canonical SMILES: CCC(C1=CC=C(C=C1)O)C(CC)C2=CC(=C(C=C2)O)O,Isomeric SMILES: CC[C@H](C1=CC
[Synonyms]
3'-Hydroxyhexestrol
1,2-Benzenediol, 4-(1-ethyl-2-(4-hydroxyphenyl)butyl)-, (R*,S*)-
82382-19-2

[Structure]
3'-Hydroxyhexestrol ,1,2-Benzenediol, 4-(1-ethyl-2-(4-hydroxypheny

[ Properties Computed from Structure]
Molecular Weight286.36548 [g/mol]
Molecular FormulaC18H22O3
XLogP5.3
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count36
Exact Mass286.156895
MonoIsotopic Mass286.156895
Topological Polar Surface Area60.7
Heavy Atom Count21
Formal Charge0
Complexity299
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzene-1,2-diol
Canonical SMILES: CCC(C1=CC=C(C=C1)O)C(CC)C2=CC(=C(C=C2)O)O
Isomeric SMILES: CC[C@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC(=C(C=C2)O)O
InChI: InChI=1/C18H22O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)
11-13/h5-11,15-16,19-21H,3-4H2,1-2H3/t15-,16+/m1/s1

 
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