(1S,2'R,5R,6S,9R,10R)-2'-(hydroxymethyl)-10-(methoxymethyl)-3',3'-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione
PubChem CID: 162868741
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2'R,5R,6S,9R,10R)-2'-(hydroxymethyl)-10-(methoxymethyl)-3',3'-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNNJYKFHWZLLTN-DLTADMCBSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.08 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.884 |
| Compound Name | (1S,2'R,5R,6S,9R,10R)-2'-(hydroxymethyl)-10-(methoxymethyl)-3',3'-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8610884000000003 |
| Inchi | InChI=1S/C21H32O5/c1-19(2)7-4-8-20(16(19)10-22)12-26-18(24)21-9-13(5-6-15(20)21)14(11-25-3)17(21)23/h13-16,22H,4-12H2,1-3H3/t13-,14+,15+,16-,20-,21+/m1/s1 |
| Smiles | CC1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)[C@@H](C4=O)COC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients