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155023-55-5 | Benzoic acid, 3-[(2R,3R)-2,3-dihydro-6-hydroxy-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-(1-oxo-3-phenylpropyl)-3-benzofuranyl]-4-hydroxy-, methyl ester, rel-(-)- (9CI)
CAS No: 155023-55-5 Catalog No: AG001NJY MDL No:
Product Description
Catalog Number:
AG001NJY
Chemical Name:
Benzoic acid, 3-[(2R,3R)-2,3-dihydro-6-hydroxy-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-(1-oxo-3-phenylpropyl)-3-benzofuranyl]-4-hydroxy-, methyl ester, rel-(-)- (9CI)
CAS Number:
155023-55-5
Molecular Formula:
C29H30O8
Molecular Weight:
506.5437
IUPAC Name:
methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoate
InChI:
InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1
InChI Key:
KGNWKZGVYSTAOX-HOFKKMOUSA-N
SMILES:
COC(=O)c1ccc(c(c1)[C@@H]1c2c(OC)cc(c(c2O[C@H]1C(O)(C)C)C(=O)CCc1ccccc1)O)O
Properties
Complexity:
793
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
506.194g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
506.551g/mol
Monoisotopic Mass:
506.194g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Dihydrochalcones from Piper longicaudatum. | Planta medica 20010301 |
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