angelol-J
PubChem CID: 10087472
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| Compound Synonyms | angelol-J, Angelol J, CHEBI:132768, 6-[(1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one, 6-[(1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-one, 6-((1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one, 6-((1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one, Q27225646 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-[(1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPEUNNBYNAGBGC-HZPDHXFCSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.446 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.411 |
| Compound Name | angelol-J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4871525304347828 |
| Inchi | InChI=1S/C17H22O6/c1-5-22-15(16(19)17(2,3)20)11-8-10-6-7-14(18)23-12(10)9-13(11)21-4/h6-9,15-16,19-20H,5H2,1-4H3/t15-,16-/m1/s1 |
| Smiles | CCO[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients