(3S)-5-methoxy-2,2-dimethyl-7-phenyl-3,4-dihydrochromen-3-ol
PubChem CID: 145951776
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| Compound Synonyms | CHEMBL4171784 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5-methoxy-2,2-dimethyl-7-phenyl-3,4-dihydrochromen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSKSAWDJMPXHJY-KRWDZBQOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.793 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.751 |
| Compound Name | (3S)-5-methoxy-2,2-dimethyl-7-phenyl-3,4-dihydrochromen-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.111458142857143 |
| Inchi | InChI=1S/C18H20O3/c1-18(2)17(19)11-14-15(20-3)9-13(10-16(14)21-18)12-7-5-4-6-8-12/h4-10,17,19H,11H2,1-3H3/t17-/m0/s1 |
| Smiles | CC1([C@H](CC2=C(O1)C=C(C=C2OC)C3=CC=CC=C3)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients