(1R,1'S,4aS,5'S,6S,8aR)-1,4a-dimethyl-5-oxo-1'-propan-2-ylspiro[2,3,4,7,8,8a-hexahydronaphthalene-6,4'-6-oxabicyclo[3.1.0]hexane]-1-carboxylic acid
PubChem CID: 122181505
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| Compound Synonyms | CHEMBL3590330 |
|---|---|
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,1'S,4aS,5'S,6S,8aR)-1,4a-dimethyl-5-oxo-1'-propan-2-ylspiro[2,3,4,7,8,8a-hexahydronaphthalene-6,4'-6-oxabicyclo[3.1.0]hexane]-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZZSIOWKIVLGFM-ZNJDGQGJSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.913 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.966 |
| Compound Name | (1R,1'S,4aS,5'S,6S,8aR)-1,4a-dimethyl-5-oxo-1'-propan-2-ylspiro[2,3,4,7,8,8a-hexahydronaphthalene-6,4'-6-oxabicyclo[3.1.0]hexane]-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9236272 |
| Inchi | InChI=1S/C20H30O4/c1-12(2)20-11-10-19(15(20)24-20)9-6-13-17(3,14(19)21)7-5-8-18(13,4)16(22)23/h12-13,15H,5-11H2,1-4H3,(H,22,23)/t13-,15+,17+,18-,19-,20+/m1/s1 |
| Smiles | CC(C)[C@@]12CC[C@]3([C@@H]1O2)CC[C@@H]4[C@@](C3=O)(CCC[C@@]4(C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients