(3aS,6aS,9R,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID: 163043492
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,6aS,9R,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOFQAUVGYPFQPZ-JQPXUNLUSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.256 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.193 |
| Compound Name | (3aS,6aS,9R,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.863191 |
| Inchi | InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(16)19-11(10)12-14(3,17)6-7-15(8,12)18/h6-7,10-12,17-18H,1-2,4-5H2,3H3/t10-,11-,12-,14+,15+/m0/s1 |
| Smiles | C[C@]1(C=C[C@@]2([C@H]1[C@@H]3[C@@H](CCC2=C)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