(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 59097527
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| Compound Synonyms | CHEMBL4166690 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQHMNZBYDQWTGD-FQEVSTJZSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.597 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.314 |
| Compound Name | (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.623431200000001 |
| Inchi | InChI=1S/C20H20O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h7-8,22-23H,5-6H2,1-4H3/t20-/m0/s1 |
| Smiles | CC1=C(C2=CC(=O)C3=C([C@]2(CC1)C)C(=C4C(=C3O)C=C(O4)C)O)C |
| 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