Naphthofurandione deriv
PubChem CID: 325139
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| Compound Synonyms | NAPHTHOFURANDIONE DERIV, NSC293065, 18375-00-3, (3aS,5aS,9S,9aS,9bS)-5a,9-dimethyl-3-methylidene-3a,4,5,9,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione, Tubiferin, Naphthofurandione derivative, (+)-tuberiferin, CHEMBL1940084, NSC-293065, (3aS)-3-Methylene-5aalpha,9beta-dimethyl-2,3,3a,4,5,5a,8,9,9abeta,9balpha-decahydronaphtho[1,2-b]furan-2,8-dione, Naphtho[1,8(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-5a,9-dimethyl-3-methylene-, (3a.alpha.,5a.beta.,9.alpha.,9a.alpha.,9b.beta.)- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5aS,9S,9aS,9bS)-5a,9-dimethyl-3-methylidene-3a,4,5,9,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMWJLZZXAZJJIY-OLNSGIQNSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.676 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.183 |
| Compound Name | Naphthofurandione deriv |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1058972 |
| Inchi | InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,9-10,12-13H,1,4,6H2,2-3H3/t9-,10+,12-,13+,15+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3[C@@H](CC[C@]2(C=CC1=O)C)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mosla Dianthera (Plant) Rel Props:Source_db:npass_chem_all