(1S,2S,4S,8R,10R,12R)-2,12-dimethyl-7-methylidene-5,11,13,14-tetraoxatetracyclo[10.2.2.01,10.04,8]hexadec-15-en-6-one
PubChem CID: 100930992
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4S,8R,10R,12R)-2,12-dimethyl-7-methylidene-5,11,13,14-tetraoxatetracyclo[10.2.2.01,10.04,8]hexadec-15-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIVUOUVARNRBJN-RBLPLQEDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.091 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.86 |
| Compound Name | (1S,2S,4S,8R,10R,12R)-2,12-dimethyl-7-methylidene-5,11,13,14-tetraoxatetracyclo[10.2.2.01,10.04,8]hexadec-15-en-6-one |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7561847999999998 |
| Inchi | InChI=1S/C15H18O5/c1-8-6-11-10(9(2)13(16)17-11)7-12-15(8)5-4-14(3,18-12)19-20-15/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10+,11-,12+,14+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](C[C@@H]3[C@@]14C=C[C@](O3)(OO4)C)C(=C)C(=O)O2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients