methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate
PubChem CID: 25243666
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| Compound Synonyms | CHEMBL559511 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C21H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWAOFNCBECRACO-RXVVDRJESA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.474 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.381 |
| Compound Name | methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3163512782608695 |
| Inchi | InChI=1S/C21H30O2/c1-14(2)16-7-10-19-17(13-16)8-9-18(15(3)4)21(19,5)12-11-20(22)23-6/h7,10,13-14,18H,3,8-9,11-12H2,1-2,4-6H3/t18-,21-/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@@]([C@@H](CC2)C(=C)C)(C)CCC(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all