1alpha,4beta,10beta-Trihydroxyguaia-2,11(13)-dien-12,6alpha-olide
PubChem CID: 14845605
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| Compound Synonyms | (3As,6S,6aS,9S,9aS,9bS)-6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one, 1alpha,4beta,10beta-Trihydroxyguaia-2,11(13)-dien-12,6alpha-olide, 221148-94-3, AKOS040760961, CS-0158938, 1, A,4, A,10, A-Trihydroxyguaia-2,11(13)-dien-12,6, A-olide |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS,6S,6aS,9S,9aS,9bS)-6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGHTVVJDLWGFLU-XAUBGQFWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.275 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.911 |
| Compound Name | 1alpha,4beta,10beta-Trihydroxyguaia-2,11(13)-dien-12,6alpha-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.489784 |
| Inchi | InChI=1S/C15H20O5/c1-8-9-4-5-14(3,18)15(19)7-6-13(2,17)11(15)10(9)20-12(8)16/h6-7,9-11,17-19H,1,4-5H2,2-3H3/t9-,10-,11-,13-,14-,15-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]1(C=C[C@]3(C)O)O)OC(=O)C2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients