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146830-05-9 | 1,2-Propanediol, 1-(2,4,5-trimethoxyphenyl)-
CAS No: 146830-05-9 Catalog No: AG001ED5 MDL No:
Product Description
Catalog Number:
AG001ED5
Chemical Name:
1,2-Propanediol, 1-(2,4,5-trimethoxyphenyl)-
CAS Number:
146830-05-9
Molecular Formula:
C12H18O5
Molecular Weight:
242.2683
IUPAC Name:
1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
InChI:
InChI=1S/C12H18O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7,12-14H,1-4H3
InChI Key:
ZSTCCLUBWBHJMP-UHFFFAOYSA-N
SMILES:
COc1cc(OC)c(cc1C(C(O)C)O)OC
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.115g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
242.271g/mol
Monoisotopic Mass:
242.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| One step conversion of toxic beta-asarone from Acorus calamus into 1-(2,4,5-trimethoxyphenyl)-1,2-dihydroxypropane and asaronaldehyde occurring in Piper clusii. | Natural product letters 20010101 |
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