(1S,3S,5R,8E,10S,11R)-10-hydroxy-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-13-one
PubChem CID: 163012913
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,5R,8E,10S,11R)-10-hydroxy-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMVRNUCMFRNMFV-JGHPKWLMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.159 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.979 |
| Compound Name | (1S,3S,5R,8E,10S,11R)-10-hydroxy-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-13-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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2473902 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-12-15(3,19-12)7-11-13(10(16)6-8)9(2)14(17)18-11/h6,10-13,16H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12+,13+,15-/m0/s1 |
| Smiles | C/C/1=C\[C@@H]([C@@H]2[C@H](C[C@]3([C@H](O3)CC1)C)OC(=O)C2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients