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100079-34-3 | 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-, (2S)-
CAS No: 100079-34-3 Catalog No: AG0000UJ MDL No:MFCD19441017
Product Description
Catalog Number:
AG0000UJ
Chemical Name:
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-, (2S)-
CAS Number:
100079-34-3
Molecular Formula:
C18H18O6
Molecular Weight:
330.3319
MDL Number:
MFCD19441017
IUPAC Name:
(2S)-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-2,3-dihydrochromen-4-one
InChI:
InChI=1S/C18H18O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-15(22-2)9-12(20)17(23-3)18(16)24-14/h4-7,9,14,20H,8H2,1-3H3/t14-/m0/s1
InChI Key:
FEIYIVGWSITXPN-AWEZNQCLSA-N
SMILES:
COc1ccccc1[C@@H]1CC(=O)c2c(O1)c(OC)c(cc2OC)O
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
330.11g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.336g/mol
Monoisotopic Mass:
330.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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