(7S)-7-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-6-methoxy-7-methyl-3-prop-2-enylbicyclo[3.1.1]hepta-3,5-dien-2-one
PubChem CID: 46237507
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NOXNHMNKQIHADP-ODFWGIBRSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | (7S)-7-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-6-methoxy-7-methyl-3-prop-2-enylbicyclo[3.1.1]hepta-3,5-dien-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S)-7-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-6-methoxy-7-methyl-3-prop-2-enylbicyclo[3.1.1]hepta-3,5-dien-2-one |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.3225250000000006 |
| Inchi | InChI=1S/C20H20O5/c1-4-5-11-8-13-18(23-3)16(17(11)21)20(13,2)19(22)12-6-7-14-15(9-12)25-10-24-14/h4,6-9,16,19,22H,1,5,10H2,2-3H3/t16?,19-,20-/m1/s1 |
| Smiles | C[C@@]1(C2C(=C1C=C(C2=O)CC=C)OC)[C@@H](C3=CC4=C(C=C3)OCO4)O |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H20O5 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients