(3aR,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
PubChem CID: 102239733
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C16H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMYQJZLGEOESJO-HOTGVXAUSA-N |
| Fcsp3 | 0.4375 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3aR,7aS)-3a-(4-hydroxy-3-methoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 273.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7901583999999993 |
| Inchi | InChI=1S/C16H19NO3/c1-17-8-7-16(6-5-12(18)10-15(16)17)11-3-4-13(19)14(9-11)20-2/h3-6,9,15,19H,7-8,10H2,1-2H3/t15-,16-/m0/s1 |
| Smiles | CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients