(1S,2'R,3'S,5R,6S,9R)-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione
PubChem CID: 14589202
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2'R,3'S,5R,6S,9R)-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IESLWBVKXPGPQJ-ZUTBWFKHSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.263 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.233 |
| Compound Name | (1S,2'R,3'S,5R,6S,9R)-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3047218000000007 |
| Inchi | InChI=1S/C20H28O5/c1-12-13-4-5-14-19(7-3-6-18(2,10-22)15(19)9-21)11-25-17(24)20(14,8-13)16(12)23/h13-15,21-22H,1,3-11H2,2H3/t13-,14+,15-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients