7-[[(1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one
PubChem CID: 162848421
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 7-[[(1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C26H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHXXIJSSOFKSHT-VIOYOKNYSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -5.111 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.127 |
| Compound Name | 7-[[(1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.425472400000001 |
| Inchi | InChI=1S/C26H34O6/c1-15-7-9-17-18(10-11-20(27)25(17,2)3)26(15,4)14-31-23-19(29-5)13-16-8-12-21(28)32-22(16)24(23)30-6/h8-9,12-13,15,18,20,27H,7,10-11,14H2,1-6H3/t15-,18+,20-,26+/m0/s1 |
| Smiles | C[C@H]1CC=C2[C@H]([C@]1(C)COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)CC[C@@H](C2(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polytrichum Commune (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strophanthus Thollonii (Plant) Rel Props:Source_db:cmaup_ingredients