CID 12311268
PubChem CID: 12311268
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 17910-10-0, (1S,9S,10R,12S)-4-(methoxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-diene, (4aS)-4,4a,5,5aalpha,6,6aalpha,6b,7-Octahydro-3-(methoxymethyl)-6bbeta-methyl-5-methylenecycloprop[2,3]indeno[5 |
|---|---|
| Topological Polar Surface Area | 22.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9S,10R,12S)-4-(methoxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-diene |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZNQSIGXNNTADH-UZMCECQYSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.9 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.502 |
| Compound Name | CID 12311268 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 244.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0286263555555553 |
| Inchi | InChI=1S/C16H20O2/c1-9-11-4-14(11)16(2)6-15-12(5-13(9)16)10(7-17-3)8-18-15/h8,11,13-14H,1,4-7H2,2-3H3/t11-,13+,14-,16-/m1/s1 |
| Smiles | C[C@@]12CC3=C(C[C@H]1C(=C)[C@@H]4[C@H]2C4)C(=CO3)COC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients