(1S,8R,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one
PubChem CID: 91895474
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| Compound Synonyms | 82427-77-8, (2S,4S,5R,5aS)-2,3,4,5-Tetrahydro-7-methoxy-5-methyl-4-(3,4,5-trimethoxyphenyl)-8H-2,5a-methano-1-benzoxepin-8-one, Denudatone |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8R,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXWKCIXVIBYKKR-AVIFXLABSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.42 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.774 |
| Compound Name | (1S,8R,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.307324228571429 |
| Inchi | InChI=1S/C22H26O6/c1-12-15(13-6-17(24-2)21(27-5)18(7-13)25-3)8-14-10-22(12)11-19(26-4)16(23)9-20(22)28-14/h6-7,9,11-12,14-15H,8,10H2,1-5H3/t12-,14-,15+,22-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC(=C(C(=C4)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients