(11bR)-5,7,11-trihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 52949734
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1287849 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (11bR)-5,7,11-trihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XFWXVVIPMSCASB-HXUWFJFHSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.978 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.392 |
| Compound Name | (11bR)-5,7,11-trihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.709171846153846 |
| Inchi | InChI=1S/C20H22O6/c1-19(2)5-4-6-20(3)12-11(14(23)16(25)18(19)20)13(22)10-7-9(8-21)26-17(10)15(12)24/h7,21-22,24-25H,4-6,8H2,1-3H3/t20-/m1/s1 |
| Smiles | C[C@]12CCCC(C1=C(C(=O)C3=C2C(=C4C(=C3O)C=C(O4)CO)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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