1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, 1-acetate, (2R,3R)-
PubChem CID: 13939342
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| Compound Synonyms | 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, 1-acetate, (2R,3R)-, 112448-60-9, ((2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl) acetate, [(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl] acetate, DTXSID501147444 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSECDNBADLTTJC-ROUUACIJSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.93 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.185 |
| Compound Name | 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, 1-acetate, (2R,3R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.227254296551725 |
| Inchi | InChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3/t17-,18-/m0/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC4=C(C=C3)OCO4)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients