(3aR,6E,8S,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID: 46173780
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tamaulipin A, 19888-11-0, C09556, CHEBI:9394, Q27108376 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6E,8S,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDAPCCXIJOBGFV-LHJHVDGASA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.537 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.349 |
| Compound Name | (3aR,6E,8S,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.9969963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13-,14+/m1/s1 |
| Smiles | C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients