(3aS,6R,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID: 162919270
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| Topological Polar Surface Area | 52.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,6R,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C16H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFIOZTPJJNPXGP-KCXAZCMYSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.695 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.984 |
| Compound Name | (3aS,6R,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 277.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 277.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9474568000000003 |
| Inchi | InChI=1S/C16H23NO3/c1-17-8-7-16(6-5-12(18)10-15(16)17)11-3-4-13(19)14(9-11)20-2/h3-4,9,12,15,18-19H,5-8,10H2,1-2H3/t12-,15+,16+/m1/s1 |
| Smiles | CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients