2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
PubChem CID: 102342409
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BEBCDUYLNQVSLW-NSEXGNSCSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.078 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.129 |
| Compound Name | 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7593558000000007 |
| Inchi | InChI=1S/C22H34O5/c1-15-17(25)13-18-19(3,4)7-6-8-20(18,5)22(15)10-9-21(14-23,27-22)11-12-26-16(2)24/h13,15,23H,6-12,14H2,1-5H3/t15-,20+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C=C2[C@@]([C@@]13CC[C@](O3)(CCOC(=O)C)CO)(CCCC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients