(2S,3S)-6-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one
PubChem CID: 162852517
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S)-6-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMJKQMXIGPCGKZ-FWDPORAESA-N |
| Fcsp3 | 0.5 |
| Logs | -2.468 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.751 |
| Compound Name | (2S,3S)-6-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7080894666666664 |
| Inchi | InChI=1S/C14H18O4/c1-6-4-9-12(14(18)8(3)13(9)17)7(2)11(6)10(16)5-15/h4,8,10,13,15-17H,5H2,1-3H3/t8-,10-,13-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)[C@H](CO)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calystegia Hederacea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients