(4aR,6R,8aR,9aS)-6,9a-dihydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 132510446
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 | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,6R,8aR,9aS)-6,9a-dihydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VITHJONQLOCSGP-BTQDYEIMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.87 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.028 |
| Compound Name | (4aR,6R,8aR,9aS)-6,9a-dihydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-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 | -1.8693901999999993 |
| Inchi | InChI=1S/C15H20O4/c1-8-10-6-11-9(2)13(17)19-15(11,18)7-14(10,3)5-4-12(8)16/h10,12,16,18H,1,4-7H2,2-3H3/t10-,12+,14+,15-/m0/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@@H](CC[C@@]3(C[C@@]2(OC1=O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients