(3S,3aR,4S,10E,11aR)-4-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,7-dione
PubChem CID: 14335244
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,4S,10E,11aR)-4-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIUDTZHBGKDMPY-VFRUPCFZSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.56 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.382 |
| Compound Name | (3S,3aR,4S,10E,11aR)-4-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2851901999999993 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10,12-14,17H,2,4-5,7H2,1,3H3/b8-6+/t10-,12-,13+,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C)C(=O)CC/C(=C/[C@H]2OC1=O)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients