(1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one
PubChem CID: 163092297
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIYZXQSKZRSLTE-YMQVBBKESA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.795 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.942 |
| Compound Name | (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5207306444444453 |
| Inchi | InChI=1S/C21H22O6/c1-4-7-21-12-9-25-20(21)19(24-3)18(23-2)17(22)16(21)15(12)11-5-6-13-14(8-11)27-10-26-13/h4-6,8,12,15-16,20H,1,7,9-10H2,2-3H3/t12-,15-,16-,20+,21-/m1/s1 |
| Smiles | COC1=C(C(=O)[C@H]2[C@@H]([C@@H]3[C@]2([C@H]1OC3)CC=C)C4=CC5=C(C=C4)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Septica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Paeonia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients