(3aS,6R,6aR,7R,9aR,9bS)-6,6a,7-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID: 162899778
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS,6R,6aR,7R,9aR,9bS)-6,6a,7-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQOBRQOZHHNFJO-XGTBMDPHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.819 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.687 |
| Compound Name | (3aS,6R,6aR,7R,9aR,9bS)-6,6a,7-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| 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 | -1.3322839999999996 |
| Inchi | InChI=1S/C15H20O5/c1-7-6-10(16)15(19)11(7)12-9(4-5-14(15,3)18)8(2)13(17)20-12/h6,9-12,16,18-19H,2,4-5H2,1,3H3/t9-,10+,11+,12-,14+,15-/m0/s1 |
| Smiles | CC1=C[C@H]([C@@]2([C@H]1[C@@H]3[C@@H](CC[C@@]2(C)O)C(=C)C(=O)O3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients