(+)-Dioxosarcoguaiacol, (rel)-
PubChem CID: 53344582
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| Compound Synonyms | CHEBI:68147, (+)-Dioxosarcoguaiacol, (rel)-, (+)-Dioxosarcoguaiacol, CHEMBL1814551, Q27136637 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,5R,8R)-1,1,5,8-tetramethyl-5,6,7,8-tetrahydro-4H-azuleno[6,5-c]dioxol-3a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXNXTCLYINNSQL-FCHSOHFDSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.907 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.47 |
| Compound Name | (+)-Dioxosarcoguaiacol, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3622955999999995 |
| Inchi | InChI=1S/C15H22O3/c1-9-5-6-11-10(2)8-15(16)13(7-12(9)11)14(3,4)17-18-15/h7,9-10,16H,5-6,8H2,1-4H3/t9-,10-,15+/m1/s1 |
| Smiles | C[C@@H]1CCC2=C1C=C3[C@](C[C@H]2C)(OOC3(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all