(4aS,5R,6S)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,1,4a,6-tetramethyl-4,6-dihydro-3H-naphthalene-2,7-dione
PubChem CID: 162655139
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| Compound Synonyms | CHEMBL4755880 |
|---|---|
| Topological Polar Surface Area | 87.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5R,6S)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,1,4a,6-tetramethyl-4,6-dihydro-3H-naphthalene-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMUMIMBRXWNMIR-OITMNORJSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.198 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.063 |
| Compound Name | (4aS,5R,6S)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,1,4a,6-tetramethyl-4,6-dihydro-3H-naphthalene-2,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2860226000000003 |
| Inchi | InChI=1S/C20H26O5/c1-12-15(22)16(23)17-18(2,3)14(21)6-8-19(17,4)20(12,24)9-5-13-7-10-25-11-13/h7,10-12,23-24H,5-6,8-9H2,1-4H3/t12-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C(=C2[C@@]([C@]1(CCC3=COC=C3)O)(CCC(=O)C2(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients