beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl
PubChem CID: 88687
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| Compound Synonyms | 20772-23-0, Thymol-beta-D-glucoside, THYMOL-B-D-GLUCOPYRANOSIDE, THYMOL-BETA-D-GLUCOPYRANOSIDE, beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-isopropyl-5-methylphenoxy)tetrahydro-2H-pyran-3,4,5-triol, 1-O-Thymyl-beta-D-glucopyranoside, Glucopyranoside, 1-O-thymyl-, beta-D-, Thymolglucoside, CHEBI:182146, AKOS027327245, MT06890, NCGC00380175-01, 2-isopropyl-5-methylphenol-O-beta-d-glucopyranoside, 5-Methyl-2-(1-methylethyl)phenyl-beta-D-glucopyranoside, (2R,3S,4S,5R,6S)-2-(HYDROXYMETHYL)-6-(2-ISOPROPYL-5-METHYLPHENOXY)OXANE-3,4,5-TRIOL |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C16H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GKQGIQVSMCHAFX-IBEHDNSVSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.165 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.748 |
| Compound Name | beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.388562581818182 |
| Inchi | InChI=1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients