(6R,7aS)-7a-(2-methoxy-4-prop-2-enylphenoxy)-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID: 11501047
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| Compound Synonyms | CHEMBL3577186 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7aS)-7a-(2-methoxy-4-prop-2-enylphenoxy)-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OVKOILXZORKADM-FOIQADDNSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (6R,7aS)-7a-(2-methoxy-4-prop-2-enylphenoxy)-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9779242 |
| Inchi | InChI=1S/C20H22O5/c1-4-6-14-8-9-17(18(10-14)22-3)25-20-12-15(7-5-2)16(21)11-19(20)23-13-24-20/h4-5,8-11,15H,1-2,6-7,12-13H2,3H3/t15-,20-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC=C)O[C@]23C[C@H](C(=O)C=C2OCO3)CC=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients