3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione
PubChem CID: 11289450
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| Compound Synonyms | 3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-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 | -0.5 |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJJGBCYNFZEDCI-JOKGWGHTSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.955 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.326 |
| Compound Name | 3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3024777999999995 |
| Inchi | InChI=1S/C15H20O6/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-8,10-13,16,18,20H,1,3-5H2,2H3/t7-,8+,10+,11+,12-,13-,15+/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@@]3(CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Merendera Sobolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients