(2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
PubChem CID: 6364823
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| Compound Synonyms | 23661-28-1, (2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate, Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranoside, beta-D-Glucopyranoside, phenyl 1-thio-, 2,3,4,6-tetraacetate, MFCD00135159, SCHEMBL1029421, C20H24O9S, CCG-43968, PHENYL 2,3,4,6-TETRA-O-ACETYL-1-THIO-, A-D-GLUCOPYRANOSIDE, AKOS015897092, AT15136, DS-9915, HY-W047299, MP07071, CS-0099326, P1476, 10.14272/JCKOUAWEMPKIAT-OBKDMQGPSA-N, doi:10.14272/JCKOUAWEMPKIAT-OBKDMQGPSA-N, S-phenyl-1-thio-beta-D-glucopyranoside tetracetate, SR-01000633841-1, 1-Phenyl-1-thio- beta -D-glucopyranoside tetraacetate, Phenyl 2,3,4,6-tetra-O-acetyl-?-D-thioglucopyranoside, 1-Phenyl-1-thio-beta-D-glucopyranoside tetraacetate, 97%, Phenyl 2,3,4,6-tetra-O-acetyl-, A-D-thioglucopyranoside, 98%, [(2R,3R,4S,5R,6S)-3,4,5-TRIS(ACETYLOXY)-6-(PHENYLSULFANYL)OXAN-2-YL]METHYL ACETATE |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H24O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCKOUAWEMPKIAT-OBKDMQGPSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.286 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.404 |
| Compound Name | (2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.114 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8514140000000014 |
| Inchi | InChI=1S/C20H24O9S/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Reineckea Carnea (Plant) Rel Props:Source_db:cmaup_ingredients