(3S,5R,6S)-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,5,8-triol
PubChem CID: 5317987
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,5R,6S)-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,5,8-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAFPJWXTPMGCFQ-BHYNMZESSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.601 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.089 |
| Compound Name | (3S,5R,6S)-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,5,8-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9849736105263154 |
| Inchi | InChI=1S/C15H22O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(18)15(3,4)19-13/h5-6,9,12,14,16-18H,7H2,1-4H3/t9-,12+,14-/m0/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@@H](C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients