(3S,3aR,6S,8R,9S,9aS,9bS)-6,8,9-trihydroxy-3,6,9-trimethyl-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID: 162932250
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aR,6S,8R,9S,9aS,9bS)-6,8,9-trihydroxy-3,6,9-trimethyl-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTTCYUITIWZDGT-SIIFUYSNSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.833 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.113 |
| Compound Name | (3S,3aR,6S,8R,9S,9aS,9bS)-6,8,9-trihydroxy-3,6,9-trimethyl-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2754832 |
| Inchi | InChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)9-6-10(16)15(3,19)11(9)12(8)20-13(7)17/h6-8,10-12,16,18-19H,4-5H2,1-3H3/t7-,8+,10+,11-,12-,14-,15+/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@](C3=C[C@H]([C@@]([C@@H]3[C@H]2OC1=O)(C)O)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients