(2R,3S,4S,4aS,5aR,9aR,10aS)-2-(hydroxymethyl)-9a-methyl-7-propan-2-yl-3,4,5a,6,9,10a-hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-3,4,4a-triol
PubChem CID: 101371577
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S,4S,4aS,5aR,9aR,10aS)-2-(hydroxymethyl)-9a-methyl-7-propan-2-yl-3,4,5a,6,9,10a-hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-3,4,4a-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C16H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CSCBRJMLQJUDBK-HHYIAMCXSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.18 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.869 |
| Compound Name | (2R,3S,4S,4aS,5aR,9aR,10aS)-2-(hydroxymethyl)-9a-methyl-7-propan-2-yl-3,4,5a,6,9,10a-hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-3,4,4a-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5295373999999997 |
| Inchi | InChI=1S/C16H26O7/c1-8(2)9-4-5-15(3)11(6-9)22-16(20)13(19)12(18)10(7-17)21-14(16)23-15/h4,8,10-14,17-20H,5-7H2,1-3H3/t10-,11-,12-,13+,14+,15-,16+/m1/s1 |
| Smiles | CC(C)C1=CC[C@@]2([C@@H](C1)O[C@]3([C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients