[(1S,6S,7R,7aS)-6-acetyloxy-4-[[(2R)-2-acetyloxy-3-methylbutanoyl]oxymethyl]spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate
PubChem CID: 163046801
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,6S,7R,7aS)-6-acetyloxy-4-[[(2R)-2-acetyloxy-3-methylbutanoyl]oxymethyl]spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C25H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XACDKHBZZCTLAX-LFHIGAQHSA-N |
| Fcsp3 | 0.68 |
| Logs | -3.631 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.535 |
| Compound Name | [(1S,6S,7R,7aS)-6-acetyloxy-4-[[(2R)-2-acetyloxy-3-methylbutanoyl]oxymethyl]spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.443729400000002 |
| Inchi | InChI=1S/C25H34O10/c1-7-14(4)8-20(28)35-24-21-18(9-19(33-15(5)26)25(21)12-32-25)17(11-31-24)10-30-23(29)22(13(2)3)34-16(6)27/h9,11,13-14,19,21-22,24H,7-8,10,12H2,1-6H3/t14-,19+,21-,22-,24+,25-/m1/s1 |
| Smiles | CC[C@@H](C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)C)C(=CO1)COC(=O)[C@@H](C(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients