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1269839-26-0 | 1,2-Benzenediol, 4-[(3R,5R)-3,5-bis(acetyloxy)-7-(4-hydroxyphenyl)heptyl]-
CAS No: 1269839-26-0 Catalog No: AG000WH9 MDL No:
Product Description
Catalog Number:
AG000WH9
Chemical Name:
1,2-Benzenediol, 4-[(3R,5R)-3,5-bis(acetyloxy)-7-(4-hydroxyphenyl)heptyl]-
CAS Number:
1269839-26-0
Molecular Formula:
C23H28O7
Molecular Weight:
416.4642
IUPAC Name:
[5-acetyloxy-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate
InChI:
InChI=1S/C23H28O7/c1-15(24)29-20(10-5-17-3-8-19(26)9-4-17)14-21(30-16(2)25)11-6-18-7-12-22(27)23(28)13-18/h3-4,7-9,12-13,20-21,26-28H,5-6,10-11,14H2,1-2H3
InChI Key:
PBCHINDGXDDCEA-UHFFFAOYSA-N
SMILES:
CC(=O)O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.184g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
416.47g/mol
Monoisotopic Mass:
416.184g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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