(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 44577053
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| Compound Synonyms | CHEMBL494641, ZINC00899667 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQGPVLVWUUPQMQ-IEOXRBHFSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.242 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.371 |
| Compound Name | (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.310330399999999 |
| Inchi | InChI=1S/C20H22O4/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/h8,10,22-23H,5-7H2,1-4H3/t10?,20-/m0/s1 |
| Smiles | CC1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all