(3R,3aR,6aR,9S,9aR,9bR)-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID: 162905055
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aR,6aR,9S,9aR,9bR)-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H19ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXUIKPFKVDKIDO-XCBWYEDLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.365 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.362 |
| Compound Name | (3R,3aR,6aR,9S,9aR,9bR)-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.097 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.76 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3823491999999993 |
| Inchi | InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3/t8-,9+,10-,12+,13+,15-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)CC[C@@H]3[C@@H]2OC(=O)[C@]3(CCl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Merendera Sobolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients