(1S,8R,10S,12R)-4-methoxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-ol
PubChem CID: 73891097
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| Compound Synonyms | CHEMBL3103105 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8R,10S,12R)-4-methoxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHVIIPQDFQUYBT-YWTNHNAXSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.564 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.218 |
| Compound Name | (1S,8R,10S,12R)-4-methoxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.885684981818182 |
| Inchi | InChI=1S/C19H26O3/c1-11-7-12-13(8-14(11)21-4)19-6-5-17(20)18(2,3)16(19)9-15(12)22-10-19/h7-8,15-17,20H,5-6,9-10H2,1-4H3/t15-,16-,17-,19-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1OC)[C@]34CC[C@H](C([C@H]3C[C@H]2OC4)(C)C)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