4-[(Acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate
PubChem CID: 22245467
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| Compound Synonyms | Acetovaltrate, Acetoxyvaltrate, Acevaltrat, Acetoxyvalepotriate, Acevaltrate, INN, (Acetyloxy)valepotriate, [4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate, 4-[(acetyloxy)methyl]-7-[(3-methylbutanoyl)oxy]-7,7a-dihydro-2H-spiro[cyclopenta[c]pyran-1,2'-oxirane]-2-yl 3-(acetyloxy)-3-methylbutanoate, SCHEMBL2110696, DTXSID30865184, LMFA07010774, 4-[(Acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Description | Production by Valeriana subspecies Acevaltrate is found in tea, fats and oils, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 915.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 0.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Molecular Formula | C24H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWKBQAVMKVZEOT-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.232 |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Logd | 0.805 |
| Synonyms | (acetyloxy)valepotriate, Acetovaltrate, Acetoxyvalepotriate, Acetoxyvaltrate, Acevaltrat, Acevaltrate [inn], Acevaltrate, INN, Acevaltrato, Acevaltratum, Acevaltric acid, (Acetyloxy)valepotriate, Acevaltrate, inn |
| Compound Name | 4-[(Acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.5533620000000017 |
| Inchi | InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3 |
| Smiles | CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tetracarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients