(6aR,7S,8S,10aS)-7,8-dimethyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID: 162893947
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6aR,7S,8S,10aS)-7,8-dimethyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUFKWTIZKAZNKT-XAZWDOJMSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.554 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.648 |
| Compound Name | (6aR,7S,8S,10aS)-7,8-dimethyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.349128 |
| Inchi | InChI=1S/C20H28O4/c1-13-6-9-20-12-24-18(22)15(20)4-3-5-16(20)19(13,2)8-7-14-10-17(21)23-11-14/h4,13-14,16H,3,5-12H2,1-2H3/t13-,14-,16+,19-,20+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC[C@H]4CC(=O)OC4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Trimera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Leucolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solidago Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vaccinium Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Xylosma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients