(1R,2R,4aR,8S,8aR)-2-(2-hydroxypropan-2-yl)-4a-methylspiro[2,3,4,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1,8a-diol
PubChem CID: 137657133
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| Compound Synonyms | CHEMBL4105481 |
|---|---|
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,4aR,8S,8aR)-2-(2-hydroxypropan-2-yl)-4a-methylspiro[2,3,4,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1,8a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTXCFWRLMIZJIH-YXRJLALLSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.025 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.192 |
| Compound Name | (1R,2R,4aR,8S,8aR)-2-(2-hydroxypropan-2-yl)-4a-methylspiro[2,3,4,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1,8a-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1117878 |
| Inchi | InChI=1S/C15H26O4/c1-12(2,17)10-5-8-13(3)6-4-7-14(9-19-14)15(13,18)11(10)16/h10-11,16-18H,4-9H2,1-3H3/t10-,11-,13-,14+,15+/m1/s1 |
| Smiles | C[C@]12CCC[C@@]3([C@@]1([C@@H]([C@@H](CC2)C(C)(C)O)O)O)CO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients