| CAS Number | 172588-04-4 |
| Catalog Number | AG01DTIR |
| Chemical Name | (S)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one |
| IUPAC Name | (3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one |
| InChI | InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 |
| InChI Key | PBILBHLAPJTJOT-AWEZNQCLSA-N |
| MDL Number | MFCD28991881 |
| Molecular Formula | C16H14O5 |
| Molecular Weight | 286.2794 |
| SMILES | COc1ccc(cc1O)[C@@H]1Cc2cccc(O)c2C(=O)O1 |
| Synonyms | 172588-04-4,
(S)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one,
(3S)-Phyllodulcin,
ZINC1937,
SCHEMBL12205057,
MFCD28991881,
AKOS027256415,
Phyllodulcin,
CID10493415,
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| Complexity | 385 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 286.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 286.283g/mol |
| Monoisotopic Mass | 286.084g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 76A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
Lot Number