(1S,7aS,11aS)-1,5-dihydroxy-8,8,11a-trimethyl-3-oxo-6,7,7a,9,10,11-hexahydro-1H-naphtho[1,2-e][2]benzofuran-4-carbaldehyde
PubChem CID: 13969007
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,7aS,11aS)-1,5-dihydroxy-8,8,11a-trimethyl-3-oxo-6,7,7a,9,10,11-hexahydro-1H-naphtho[1,2-e][2]benzofuran-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QIHGRCOYZPDPMX-OPURJYLOSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.806 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.111 |
| Compound Name | (1S,7aS,11aS)-1,5-dihydroxy-8,8,11a-trimethyl-3-oxo-6,7,7a,9,10,11-hexahydro-1H-naphtho[1,2-e][2]benzofuran-4-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9030234 |
| Inchi | InChI=1S/C20H24O5/c1-19(2)7-4-8-20(3)12(19)6-5-10-15(20)14-13(11(9-21)16(10)22)17(23)25-18(14)24/h9,12,18,22,24H,4-8H2,1-3H3/t12-,18-,20-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC3=C2C4=C(C(=C3O)C=O)C(=O)O[C@@H]4O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betonica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients