2-[(1R,4R,4aR,6S,8aR)-4,6-dihydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID: 44477823
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1R,4R,4aR,6S,8aR)-4,6-dihydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COAQKOGOEILNMA-WLCDGYCFSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.949 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.212 |
| Compound Name | 2-[(1R,4R,4aR,6S,8aR)-4,6-dihydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9828886 |
| Inchi | InChI=1S/C15H24O4/c1-8-6-11-10(9(2)14(17)18)4-5-15(3,19)12(11)7-13(8)16/h6,9-13,16,19H,4-5,7H2,1-3H3,(H,17,18)/t9?,10-,11-,12+,13-,15+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2C[C@@H]1O)(C)O)C(C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients