(1S,10S,12R)-4-methoxy-5,11,11-trimethyl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-ol
PubChem CID: 73891098
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| Compound Synonyms | CHEMBL3103106 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,10S,12R)-4-methoxy-5,11,11-trimethyl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYLNROBOSMWNRP-BHIYHBOVSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -5.089 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.532 |
| Compound Name | (1S,10S,12R)-4-methoxy-5,11,11-trimethyl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.213284981818181 |
| Inchi | InChI=1S/C19H26O3/c1-12-9-13-5-6-16-17(2,3)19(20)8-7-18(16,11-22-19)14(13)10-15(12)21-4/h9-10,16,20H,5-8,11H2,1-4H3/t16-,18-,19-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1OC)[C@]34CC[C@](C([C@H]3CC2)(C)C)(OC4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients