Isonardosinone
PubChem CID: 14164971
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| Compound Synonyms | Isonardosinone, 27062-01-7, (+)-Isonardosinone, (1aS,2S,2aR,3R,7aS)-2-(2-hydroxypropan-2-yl)-2a,3-dimethyl-1a,2,3,4,5,7a-hexahydronaphtho[2,3-b]oxiren-7-one, Naphth(2,3-b)oxiren-2(1aH)-one, 4,5,6,6a,7,7a-hexahydro-7-(1-hydroxy-1-methylethyl)-6,6a-dimethyl-, (1aS-(1aalpha,6alpha,6aalpha,7beta,7aalpha))-, Naphth[2,3,-b]oxiren-2(1aH)-one, 4,, (1aS,2S,2aR,3R,7aS)-2-(2-hydroxypropan-2-yl)-2a,3-dimethyl-1a,2,3,4,5,7a-hexahydronaphtho(2,3-b)oxiren-7-one, HY-N9955, AKOS040761904, CS-0226970, (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-1aH,4H,5H,6H,7H,7aH-naphtho[2,3-b]oxiren-2-one |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1aS,2S,2aR,3R,7aS)-2-(2-hydroxypropan-2-yl)-2a,3-dimethyl-1a,2,3,4,5,7a-hexahydronaphtho[2,3-b]oxiren-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LLQFXYGDZUUPNX-XANOUDBCSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.427 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.302 |
| Compound Name | Isonardosinone |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7561956 |
| Inchi | InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)11-12(18-11)13(14(2,3)17)15(8,9)4/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1([C@@H]([C@H]3[C@@H](C2=O)O3)C(C)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all