(3S,3aS,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID: 13821242
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEXBBZCFWJNTGC-FOENDFONSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.847 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.654 |
| Compound Name | (3S,3aS,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5827956 |
| Inchi | InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12-,13+,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C)[C@@H](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