1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, diacetate, (2R,3R)-
PubChem CID: 5488712
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| Compound Synonyms | 81410-43-7, 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, diacetate, (2R,3R)-, ((2R,3R)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)butyl) acetate, [(2R,3R)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)butyl] acetate, CHEMBL3582086, DTXSID001001974, 2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]butane-1,4-diyl diacetate |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)butyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C24H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFOPJZZAXNTRGJ-PMACEKPBSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -5.2 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.456 |
| Compound Name | 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, diacetate, (2R,3R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.692576800000001 |
| Inchi | InChI=1S/C24H26O8/c1-15(25)27-11-19(7-17-3-5-21-23(9-17)31-13-29-21)20(12-28-16(2)26)8-18-4-6-22-24(10-18)32-14-30-22/h3-6,9-10,19-20H,7-8,11-14H2,1-2H3/t19-,20-/m0/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC4=C(C=C3)OCO4)COC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all