(4aS,12bR)-9-hydroxy-2,5,5-trimethyl-3,4,4a,12b-tetrahydronaphtho[3,2-c]isochromene-7,12-dione
PubChem CID: 5320803
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,12bR)-9-hydroxy-2,5,5-trimethyl-3,4,4a,12b-tetrahydronaphtho[3,2-c]isochromene-7,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDAPGBHGKOVYLA-CABCVRRESA-N |
| Fcsp3 | 0.4 |
| Logs | -3.808 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.593 |
| Compound Name | (4aS,12bR)-9-hydroxy-2,5,5-trimethyl-3,4,4a,12b-tetrahydronaphtho[3,2-c]isochromene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0017312 |
| Inchi | InChI=1S/C20H20O4/c1-10-4-7-15-14(8-10)16-17(22)12-6-5-11(21)9-13(12)18(23)19(16)24-20(15,2)3/h5-6,8-9,14-15,21H,4,7H2,1-3H3/t14-,15+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@H](CC1)C(OC3=C2C(=O)C4=C(C3=O)C=C(C=C4)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stereospermum Kunthianum (Plant) Rel Props:Source_db:cmaup_ingredients