Britannilactone
PubChem CID: 25018670
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| Compound Synonyms | britannilactone, 33620-72-3, Compound NP-019795, CHEBI:182250, (3aS,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2-one, AKOS040738151, NCGC00385885-01, (3AS,4S,7AR)-4-HYDROXY-5-[(2S)-5-HYDROXYPENTAN-2-YL]-6-METHYL-3-METHYLIDENE-3A,4,7,7A-TETRAHYDRO-1-BENZOFURAN-2-ONE, 4-hydroxy-5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzouran-2-one, NCGC00385885-01_C15H22O4_(3aS,4S,7aR)-4-Hydroxy-5-[(2S)-5-hydroxy-2-pentanyl]-6-methyl-3-methylene-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASZIGQFYGXSPCO-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.402 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.712 |
| Compound Name | Britannilactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6934893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3 |
| Smiles | CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients