methyl (2S)-2-[(1R,4aS,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-4-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
PubChem CID: 162891629
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2S)-2-[(1R,4aS,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-4-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C16H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIPXFWRRIRKJRD-KPZJGCQBSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.022 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.547 |
| Compound Name | methyl (2S)-2-[(1R,4aS,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-4-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 296.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7314506000000005 |
| Inchi | InChI=1S/C16H24O5/c1-9(14(19)21-4)10-8-11(17)15(2)6-5-7-16(3,20)13(15)12(10)18/h8-9,12-13,18,20H,5-7H2,1-4H3/t9-,12-,13+,15+,16+/m0/s1 |
| Smiles | C[C@@H](C1=CC(=O)[C@]2(CCC[C@@]([C@@H]2[C@H]1O)(C)O)C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients