1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aS)-
PubChem CID: 12315453
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| Compound Synonyms | Isocnidilide, cis-Neocnidilide, (-)-cis-Neocnidilide, (3S,3aS)-(-)-Sedanolide, Sedanolide, cis-(-)-, XYA2BTI22X, Sedanolide, (3S,3aS)-, Sedanolide, (3S,3aS)-(-)-, UNII-XYA2BTI22X, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aS)-, (3S,3aS)-3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S-trans)-, 124815-25-4, Sedanolide, cis, (3S,3as)-sedanolide, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, trans-, 3553-29-5, SCHEMBL13784406, DTXSID00487453, UPJFTVFLSIQQAV-ONGXEEELSA-N, Q27896800, (3S,3aS)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPJFTVFLSIQQAV-ONGXEEELSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.978 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.59 |
| Compound Name | 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aS)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9065988 |
| Inchi | InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11-/m0/s1 |
| Smiles | CCCC[C@H]1[C@H]2CCCC=C2C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients