[(2S,4R)-7,9-dihydroxy-2-(2-hydroxypropan-2-yl)-8-methyl-5-methylidene-3,4-dihydro-2H-1-benzoxepin-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162893319
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,4R)-7,9-dihydroxy-2-(2-hydroxypropan-2-yl)-8-methyl-5-methylidene-3,4-dihydro-2H-1-benzoxepin-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANDTZZMWLINDGL-SELBCVKXSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.338 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.335 |
| Compound Name | [(2S,4R)-7,9-dihydroxy-2-(2-hydroxypropan-2-yl)-8-methyl-5-methylidene-3,4-dihydro-2H-1-benzoxepin-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8837856307692316 |
| Inchi | InChI=1S/C20H26O6/c1-7-10(2)19(23)25-15-9-16(20(5,6)24)26-18-13(11(15)3)8-14(21)12(4)17(18)22/h7-8,15-16,21-22,24H,3,9H2,1-2,4-6H3/b10-7-/t15-,16+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@H](OC2=C(C(=C(C=C2C1=C)O)C)O)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients