(3S,4R,4aS,5'S)-5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[3,5,6,7-tetrahydronaphthalene-4,2'-oxolane]-2-one
PubChem CID: 71481197
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4R,4aS,5'S)-5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[3,5,6,7-tetrahydronaphthalene-4,2'-oxolane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDJHUJJVFNEQOO-QRKUABHPSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.738 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.741 |
| Compound Name | (3S,4R,4aS,5'S)-5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[3,5,6,7-tetrahydronaphthalene-4,2'-oxolane]-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2716264 |
| Inchi | InChI=1S/C20H32O4/c1-14-15(23)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h12,14,21-22H,5-11,13H2,1-4H3/t14-,18+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C=C2[C@@]([C@@]13CC[C@](O3)(CCO)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