Cyclodeca(b)furan-2(3H)-one, 3a,4,5,6,7,8,9,11a-octahydro-7,9-dihydroxy-10-methyl-3,6-bis(methylene)-, (3aS-(3aR*,7S*,9R*,10E,11aS*))-
PubChem CID: 6441492
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cyclodeca(b)furan-2(3H)-one, 3a,4,5,6,7,8,9,11a-octahydro-7,9-dihydroxy-10-methyl-3,6-bis(methylene)-, (3aS-(3aR*,7S*,9R*,10E,11aS*))-, NS00094038 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| 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 | (3aS,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQCHEWVHXSAJIA-ISMVJUEGSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.25 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.102 |
| Compound Name | Cyclodeca(b)furan-2(3H)-one, 3a,4,5,6,7,8,9,11a-octahydro-7,9-dihydroxy-10-methyl-3,6-bis(methylene)-, (3aS-(3aR*,7S*,9R*,10E,11aS*))- |
| 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 | -1.4283902 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6-/t11-,12+,13-,14+/m0/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Eremophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients