(5aS,8S,8aS)-8a-hydroxy-5-(hydroxymethyl)-1,8-dimethyl-5a,6,7,8-tetrahydroazuleno[6,5-b]furan-9-one
PubChem CID: 101888464
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| Compound Synonyms | CHEMBL3343485 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aS,8S,8aS)-8a-hydroxy-5-(hydroxymethyl)-1,8-dimethyl-5a,6,7,8-tetrahydroazuleno[6,5-b]furan-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRAKYWGRKPPVKQ-ZSGNIPIJSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.492 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.4 |
| Compound Name | (5aS,8S,8aS)-8a-hydroxy-5-(hydroxymethyl)-1,8-dimethyl-5a,6,7,8-tetrahydroazuleno[6,5-b]furan-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.180927842105263 |
| Inchi | InChI=1S/C15H18O4/c1-8-7-19-12-5-10(6-16)11-4-3-9(2)15(11,18)14(17)13(8)12/h5,7,9,11,16,18H,3-4,6H2,1-2H3/t9-,11-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@@]1(C(=O)C3=C(C=C2CO)OC=C3C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients