(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
PubChem CID: 162955576
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSAXQVPCWVATOG-PPOOEBMNSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.271 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.947 |
| Compound Name | (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5444234000000003 |
| Inchi | InChI=1S/C20H24O5/c1-13-15(21)10-19-12-25-17(22)20(19,23)7-3-4-16(19)18(13,2)8-5-14-6-9-24-11-14/h3,6-7,9,11,13,16,23H,4-5,8,10,12H2,1-2H3/t13-,16-,18+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@@]23COC(=O)[C@@]2(C=CC[C@@H]3[C@@]1(C)CCC4=COC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients