(3aR,6S,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
PubChem CID: 162922731
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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 | 386.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6S,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C16H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZSWMKUAEHCXIE-KCXAZCMYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.955 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.014 |
| Compound Name | (3aR,6S,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8593575999999996 |
| Inchi | InChI=1S/C16H21NO3/c1-17-8-7-16(6-5-12(18)10-15(16)17)11-3-4-13(19)14(9-11)20-2/h3-6,9,12,15,18-19H,7-8,10H2,1-2H3/t12-,15+,16+/m1/s1 |
| Smiles | CN1CC[C@]2([C@@H]1C[C@@H](C=C2)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