Mitchellene B
PubChem CID: 54671720
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| Compound Synonyms | Mitchellene B, CHEBI:69350, (4aS,5S,7aS,8R,8aR,8bR,8cS)-5,8-dimethyl-4,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho[1,8-bc]furan-2-one, (1R,7S,8S,11S,12S,13R,14R)-8,14-dimethyl-2-oxatetracyclo(9.2.1.04,13.07,12)tetradec-4-en-3-one, (1R,7S,8S,11S,12S,13R,14R)-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one, (4aS,5S,7aS,8R,8aR,8bR,8cS)-5,8-dimethyl-4,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho(1,8-bc)furan-2-one, Q27137691 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,7S,8S,11S,12S,13R,14R)-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFNUVKSKPNBQRT-IGLSZRPSSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.647 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.896 |
| Compound Name | Mitchellene B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5295025999999994 |
| Inchi | InChI=1S/C15H20O2/c1-7-3-4-10-8(2)14-13-11(15(16)17-14)6-5-9(7)12(10)13/h6-10,12-14H,3-5H2,1-2H3/t7-,8+,9-,10+,12-,13-,14+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@@H]4[C@H]2[C@H]1CC=C4C(=O)O3)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