Chlorantene D
PubChem CID: 25147590
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| Compound Synonyms | chlorantene D, (8R,8aR)-8-hydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo(f)(1)benzofuran-4,6-dione, (8R,8aR)-8-hydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-4,6-dione, CHEMBL456139, 1079243-70-1 |
|---|---|
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,8aR)-8-hydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-4,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMBVVKHYOPPYEC-ABAIWWIYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.602 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.813 |
| Compound Name | Chlorantene D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.454928642105263 |
| Inchi | InChI=1S/C15H16O4/c1-7-6-19-10-5-15(3)11(17)4-9(16)8(2)13(15)14(18)12(7)10/h6,11,17H,4-5H2,1-3H3/t11-,15+/m1/s1 |
| Smiles | CC1=COC2=C1C(=O)C3=C(C(=O)C[C@H]([C@@]3(C2)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients