5-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,3-benzodioxole
PubChem CID: 10971435
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| Topological Polar Surface Area | 55.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNNGPIAYZKIQAH-RTBURBONSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.853 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.409 |
| Compound Name | 5-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.504926296551725 |
| Inchi | InChI=1S/C23H30O6/c1-24-13-18(9-16-5-7-20(26-3)22(11-16)27-4)19(14-25-2)10-17-6-8-21-23(12-17)29-15-28-21/h5-8,11-12,18-19H,9-10,13-15H2,1-4H3/t18-,19-/m1/s1 |
| Smiles | COC[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](CC3=CC(=C(C=C3)OC)OC)COC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients