Pulchelstyrene D
PubChem CID: 11300590
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| Compound Synonyms | PULCHELSTYRENE D, 6-hydroxy-5,7-dimethoxyspiro(2H-naphthalene-1,4'-cyclohexa-2,5-diene)-1'-one, 6-hydroxy-5,7-dimethoxyspiro[2H-naphthalene-1,4'-cyclohexa-2,5-diene]-1'-one, CHEMBL445685, 855281-35-5 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-5,7-dimethoxyspiro[2H-naphthalene-1,4'-cyclohexa-2,5-diene]-1'-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CADKUFIBBQJEMO-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.566 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.165 |
| Compound Name | Pulchelstyrene D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.553256771428571 |
| Inchi | InChI=1S/C17H16O4/c1-20-14-10-13-12(16(21-2)15(14)19)4-3-7-17(13)8-5-11(18)6-9-17/h3-6,8-10,19H,7H2,1-2H3 |
| Smiles | COC1=C(C(=C2C=CCC3(C2=C1)C=CC(=O)C=C3)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all