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3',4-O-Dimethylcedrusin ,4-O-Methyldihydrodehydrodiconiferyl alcoh

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摘 要:3',4-O-Dimethylcedrusin ,4-O-Methyldihydrodehydrodiconiferyl alcohol ,2-(3',4'-Dimethoxyphenyl)-2,3-dihydro-3-hydroxymethyl-7-methoxybenzofuran-5-propan-1-ol ,127179-41-3,5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-3-(hydrox
[Synonyms]
3',4-O-Dimethylcedrusin
4-O-Methyldihydrodehydrodiconiferyl alcohol
2-(3',4'-Dimethoxyphenyl)-2,3-dihydro-3-hydroxymethyl-7-methoxybenzofuran-5-propan-1-ol
127179-41-3
5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-7-methoxy-, (2S-trans)-

[Structure]
3',4-O-Dimethylcedrusin ,4-O-Methyldihydrodehydrodiconiferyl alcoh

[ Properties Computed from Structure]
Molecular Weight374.42754 [g/mol]
Molecular FormulaC21H26O6
XLogP1.9
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count8
Exact Mass374.172939
MonoIsotopic Mass374.172939
Topological Polar Surface Area77.4
Heavy Atom Count27
Formal Charge0
Complexity446
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: 3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,
3-dihydro-1-benzofuran-5-yl]propan-1-ol
Canonical SMILES: COC1=C(C=C(C=C1)C2C(C3=CC(=CC(=C3O2)OC)CCCO)CO)OC
Isomeric SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@H](C3=CC(=CC(=C3O2)OC)CCCO)CO)OC
InChI: InChI=1/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-
8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,
1-3H3/t16-,20+/m0/s1

 
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