(2R,9S,11bS)-2,7,11-trihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 145954895
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| Compound Synonyms | CHEMBL4170102 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,9S,11bS)-2,7,11-trihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPZIKMSUKUOGLD-UZHKALDASA-N |
| Fcsp3 | 0.45 |
| Logs | -4.39 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.198 |
| Compound Name | (2R,9S,11bS)-2,7,11-trihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5894242 |
| Inchi | InChI=1S/C20H22O5/c1-8-5-11-17(23)15-13(21)6-12-9(2)10(3)14(22)7-20(12,4)16(15)18(24)19(11)25-8/h6,8,14,22-24H,5,7H2,1-4H3/t8-,14+,20-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(C[C@H](C(=C(C4=CC3=O)C)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients