(2S,4R)-2-[12-(1,3-benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID: 16737474
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| Compound Synonyms | CHEMBL427288 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4R)-2-[12-(1,3-benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHJGSFFBACPLMU-LADGPHEKSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -6.556 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.417 |
| Compound Name | (2S,4R)-2-[12-(1,3-benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.546608054545457 |
| Inchi | InChI=1S/C28H40O5/c29-23-14-11-15-26-28(23)24(30)19-22(33-26)13-10-8-6-4-2-1-3-5-7-9-12-21-16-17-25-27(18-21)32-20-31-25/h16-18,22,24,30H,1-15,19-20H2/t22-,24+/m0/s1 |
| Smiles | C1CC2=C([C@@H](C[C@@H](O2)CCCCCCCCCCCCC3=CC4=C(C=C3)OCO4)O)C(=O)C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all