(6aR,7R,8S,9R,10aR)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID: 162889216
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6aR,7R,8S,9R,10aR)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYSLZZGPQSCREY-OZZRQTCFSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.132 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.93 |
| Compound Name | (6aR,7R,8S,9R,10aR)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4467226000000006 |
| Inchi | InChI=1S/C20H26O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3/t12-,15-,16-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCC4=CC(=O)OC4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Trimera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Leucolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vaccinium Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xylosma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients