(3aR,4R,5R,6S,6aR,9R,9aS,9bS)-9-hydroperoxy-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID: 162929224
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aR,4R,5R,6S,6aR,9R,9aS,9bS)-9-hydroperoxy-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C15H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRWOWEMZIKUSIK-QTPCDFNESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.854 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.154 |
| Compound Name | (3aR,4R,5R,6S,6aR,9R,9aS,9bS)-9-hydroperoxy-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 312.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1055715999999995 |
| Inchi | InChI=1S/C15H20O7/c1-6-8-10(16)12(17)15(3,19)7-4-5-14(2,22-20)9(7)11(8)21-13(6)18/h4-5,7-12,16-17,19-20H,1H2,2-3H3/t7-,8-,9+,10-,11+,12-,14-,15+/m1/s1 |
| Smiles | C[C@]1(C=C[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)O)O)C(=C)C(=O)O3)OO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients