D-allo-4-Inosose, 5,6-anhydro-2-deoxy-5-C-methyl-2-[5-methyl-1-methylene-2-[[(2Z)-2-methyl-2-oxo-2-butenyl]oxy]-4-hexenyl]-, diacetate, (2xi)-
PubChem CID: 10527460
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| Compound Synonyms | 246024-91-9, D-allo-4-Inosose, 5,6-anhydro-2-deoxy-5-C-methyl-2-(5-methyl-1-methylene-2-(((2Z)-2-methyl-2-oxo-2-butenyl)oxy)-4-hexenyl)-, diacetate, (2xi)-, D-allo-4-Inosose, 5,6-anhydro-2-deoxy-5-C-methyl-2-[5-methyl-1-methylene-2-[[(2Z)-2-methyl-2-oxo-2-butenyl]oxy]-4-hexenyl]-, diacetate, (2xi)-, CHEMBL480078, DTXSID701101086, D-allo-4-Inosose, 5,6-anhydro-2-deoxy-5-C-methyl-2-[5-methyl-1-methylene-2-[[(2Z)-2-methyl-2-oxo-2-butenyl]oxy]-4-hexenyl]-, diacetate, (2I(3/4))- |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [2-[(1S,2R,4S,6S)-2,4-diacetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCWNIRCWJUACBO-WQBDFGMASA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.515 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.402 |
| Compound Name | D-allo-4-Inosose, 5,6-anhydro-2-deoxy-5-C-methyl-2-[5-methyl-1-methylene-2-[[(2Z)-2-methyl-2-oxo-2-butenyl]oxy]-4-hexenyl]-, diacetate, (2xi)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.232074400000001 |
| Inchi | InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9-/t17?,18?,19-,20+,22-,24+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC(CC=C(C)C)C(=C)C1[C@H]([C@H]2[C@](O2)(C(=O)[C@H]1OC(=O)C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all