(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol
PubChem CID: 162930076
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C16H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XEEVCZPUHQFUAH-VHSXEESVSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.13 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.099 |
| Compound Name | (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8503390842105265 |
| Inchi | InChI=1S/C16H18O3/c1-9-7-12-8-11-5-4-6-13(18-3)15(11)16(17)14(12)10(2)19-9/h4-6,8-10,17H,7H2,1-3H3/t9-,10+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=C2)C=CC=C3OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Botryococcus Braunii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients