(7R)-7-(dimethylamino)-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID: 163019874
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7R)-7-(dimethylamino)-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H27NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDKXARFZWSQXGE-MRXNPFEDSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.592 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.946 |
| Compound Name | (7R)-7-(dimethylamino)-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 385.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3047234285714298 |
| Inchi | InChI=1S/C22H27NO5/c1-23(2)16-9-7-13-11-19(26-4)21(27-5)22(28-6)20(13)14-8-10-18(25-3)17(24)12-15(14)16/h8,10-12,16H,7,9H2,1-6H3/t16-/m1/s1 |
| Smiles | CN(C)[C@@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Palustris (Plant) Rel Props:Source_db:cmaup_ingredients