(3aR,5aS,8S,8aR)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one
PubChem CID: 46211181
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| Compound Synonyms | CHEMBL1095578 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,5aS,8S,8aR)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEOLELWZKNPODR-UYJAGUKBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.553 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.259 |
| Compound Name | (3aR,5aS,8S,8aR)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9197901999999998 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-14(17)9(2)7-15(18)12(6-11(8)14)10(3)13(16)19-15/h7-8,11,17-18H,4-6H2,1-3H3/t8-,11+,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]1CC3=C(C(=O)O[C@@]3(C=C2C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all