[(4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
PubChem CID: 6325077
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHHROXLDZHUIGO-SHQUENPTSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.21 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.476 |
| Compound Name | [(4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1759380000000013 |
| Inchi | InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21?,22-/m1/s1 |
| Smiles | CC(C)CC(=O)OCC1=COC([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients