Naphtho(1,2-b)furan-2,8(4H,9H)-dione, 5,5a,6,7,9a,9b-hexahydro-3-hydroxy-5a,9-dimethyl-, (5aS-(5aalpha,9beta,9abeta,9balpha))-
PubChem CID: 158027
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| Compound Synonyms | 82025-93-2, Naphtho(1,2-b)furan-2,8(4H,9H)-dione, 5,5a,6,7,9a,9b-hexahydro-3-hydroxy-5a,9-dimethyl-, (5aS-(5aalpha,9beta,9abeta,9balpha))-, (5aS,9S,9aS,9bR)-3-hydroxy-5a,9-dimethyl-5,6,7,9,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2,8-dione, (5aS,9S,9aS,9bR)-3-hydroxy-5a,9-dimethyl-5,6,7,9,9a,9b-hexahydro-4H-benzo(g)(1)benzofuran-2,8-dione, DTXSID401002398, 3-Hydroxy-5a,9-dimethyl-5,5a,6,7,9a,9b-hexahydronaphtho[1,2-b]furan-2,8(4H,9H)-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aS,9S,9aS,9bR)-3-hydroxy-5a,9-dimethyl-5,6,7,9,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBIDRAVBRAKKGR-KGGBIUIESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.948 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.685 |
| Compound Name | Naphtho(1,2-b)furan-2,8(4H,9H)-dione, 5,5a,6,7,9a,9b-hexahydro-3-hydroxy-5a,9-dimethyl-, (5aS-(5aalpha,9beta,9abeta,9balpha))- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3557227999999997 |
| Inchi | InChI=1S/C14H18O4/c1-7-9(15)4-6-14(2)5-3-8-11(16)13(17)18-12(8)10(7)14/h7,10,12,16H,3-6H2,1-2H3/t7-,10-,12+,14+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3C(=C(C(=O)O3)O)CC[C@]2(CCC1=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients