(4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
PubChem CID: 101616216
Connections displayed (default: 10).
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| Topological Polar Surface Area | 56.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHTWCRQCDPNVLQ-PITHAFQJSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.988 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.579 |
| Compound Name | (4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4968317652173924 |
| Inchi | InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15-,16+,17-,19-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Flavidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients