[(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate
PubChem CID: 162890550
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| Topological Polar Surface Area | 98.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDFNZTMTSRBUGD-LJQANCHMSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.24 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.658 |
| Compound Name | [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3719006888888896 |
| Inchi | InChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/t19-/m1/s1 |
| Smiles | CC(C)CC(=O)NC(=O)C1=COC(=CC1=O)[C@@H](C2=CC=CC=C2)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients