(2R,11bS)-2,7,11-trihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 145960059
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| Compound Synonyms | CHEMBL4164569 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| 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 | 2.0 |
| Iupac Name | (2R,11bS)-2,7,11-trihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWHQFTHRBQHQTN-VLIAUNLRSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.242 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.886 |
| Compound Name | (2R,11bS)-2,7,11-trihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.892525 |
| Inchi | InChI=1S/C20H20O5/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/h5-6,14,22-24H,7H2,1-4H3/t14-,20+/m1/s1 |
| Smiles | CC1=CC2=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