Mitchellene C
PubChem CID: 54671803
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| Compound Synonyms | Mitchellene C, CHEBI:69351, rel-(2aR,4aR,5S,7aS,8R,8aR,8bS,8cR)-2a-hydroxy-5,8-dimethyl-2a,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho[1,8-bc]furan-2-one, (1R,4R,7R,8S,11S,12R,13S,14R)-4-hydroxy-8,14-dimethyl-2-oxatetracyclo(9.2.1.04,13.07,12)tetradec-5-en-3-one, (1R,4R,7R,8S,11S,12R,13S,14R)-4-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-5-en-3-one, rel-(2aR,4aR,5S,7aS,8R,8aR,8bS,8cR)-2a-hydroxy-5,8-dimethyl-2a,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho(1,8-bc)furan-2-one, Q27137692 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4R,7R,8S,11S,12R,13S,14R)-4-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-5-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWQDEFVNOHRDKU-BUOBCXDUSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.509 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.108 |
| Compound Name | Mitchellene C |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1435964 |
| Inchi | InChI=1S/C15H20O3/c1-7-3-4-10-8(2)13-12-11(10)9(7)5-6-15(12,17)14(16)18-13/h5-13,17H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@@H]4[C@H]2[C@H]1C=C[C@@]4(C(=O)O3)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients