(3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
PubChem CID: 162902995
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXENIKHPXCFDEG-CPSKLWFRSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.96 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.952 |
| Compound Name | (3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3386847999999998 |
| Inchi | InChI=1S/C15H18O5/c1-7-6-10(16)11-14(3,18)5-4-9-8(2)13(17)20-12(9)15(7,11)19/h6,9,11-12,18-19H,2,4-5H2,1,3H3/t9-,11-,12-,14+,15+/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2[C@]1([C@@H]3[C@@H](CC[C@@]2(C)O)C(=C)C(=O)O3)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