2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID: 44448222
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| Compound Synonyms | amomol A, CHEBI:65404, 2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one, (-)-amomol A, 2xi,12R-2-(2-hydroxyheptadecyl)-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one, amomol B, CHEMBL255879, CHEBI:65405 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C27H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOBKLUVDTHVJSR-CSMDKSQMSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -6.531 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.565 |
| Compound Name | 2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 434.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.553698200000001 |
| Inchi | InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3/t25-,27?/m1/s1 |
| Smiles | CCCCCCCCCCCCCCC[C@H](CC1(CCC2(O1)C=CC(=O)C=C2)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all